3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 0 0 0 0 0 0999 V2000
2.4739 1.5020 -1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 3.2029 0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0192 1.1365 1.5594 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 2.7266 -1.2652 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2819 -1.0057 0.8612 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 -2.7912 0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 0.3757 0.9390 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5777 -3.1318 0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 0.2685 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 1.5678 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9174 0.4358 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6266 -0.6194 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 1.2031 -3.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9038 0.0277 -4.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 0.2440 -2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5279 -0.5480 -3.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3108 -0.2052 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2809 1.8058 -2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 -1.9359 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6933 1.6629 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3164 3.4226 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 3.1411 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 -2.2676 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7128 1.2569 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9862 1.0839 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5451 -0.8501 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 -2.9491 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0934 2.5342 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3134 2.3647 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8444 -1.8454 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -2.0264 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 -2.5869 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -3.6905 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9247 -3.5095 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0037 0.2788 2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 2.4188 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 1.8283 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9013 -0.0554 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9062 0.5272 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0477 1.9957 -3.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6315 -0.6060 -3.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 0.2874 -4.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 0.6835 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5077 -0.3162 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 -0.2079 -4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6043 -1.6348 -3.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8449 -2.3647 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 1.5923 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 2.9456 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 1.5386 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 1.1257 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 3.1870 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2254 4.4920 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2455 3.7138 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3367 3.5130 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9128 -4.0211 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9274 0.7613 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3268 1.5118 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7085 1.3327 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8828 0.4542 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4586 -1.3457 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9601 -0.6446 2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2461 3.2221 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 2.3227 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6834 2.1510 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0936 2.9230 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 -1.4664 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6485 -2.4547 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0515 -4.4113 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4925 -4.0863 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
3 48 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
4 49 1 0 0 0 0
5 17 2 0 0 0 0
5 23 1 0 0 0 0
6 19 1 0 0 0 0
6 23 2 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 27 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
24 28 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 29 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 30 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 31 1 0 0 0 0
27 33 2 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 67 1 0 0 0 0
32 34 2 0 0 0 0
32 68 1 0 0 0 0
33 34 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
4.2 InChl
InChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)
4.3 InChlKey
UKBGBACORPRCGG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(C1)C(=O)NCCCNC2=NC(=NC=C2C3CC3)NC4=CC=CC(=C4)CN5CCOCC5
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
