3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
0.9378 -4.0473 -0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5911 1.8286 -0.9704 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2316 0.4183 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 1.2514 -0.9525 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9681 0.5510 0.9249 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 2.0752 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5355 -0.9386 -0.8216 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2785 -0.1044 -0.9535 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 -2.2467 -1.7438 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8007 -4.3104 0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8222 4.0010 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1742 4.5457 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0369 3.4934 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 3.0857 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 3.3494 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 2.1851 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2660 -0.2621 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5714 0.6768 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6187 0.4316 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9473 1.3393 1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 0.2296 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7066 1.0382 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2863 1.1655 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0149 1.2635 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 -1.0367 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5301 -2.4960 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 -3.3010 1.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 -2.9310 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7146 -3.3369 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 -2.4396 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2071 -3.4470 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7753 -2.0314 2.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9935 4.6516 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5823 4.2558 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5661 5.5545 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0077 3.7958 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0176 2.5016 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 4.2553 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 1.3044 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3358 -1.3122 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0095 -0.2464 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8378 1.3332 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5658 -0.2719 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5886 1.4211 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3783 -0.1601 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 1.4255 2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8960 2.3581 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2114 2.8834 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0534 0.5576 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3252 2.1770 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5626 1.2215 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 2.1995 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5289 -2.9595 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 -1.6282 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -3.3086 -2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6809 -4.1545 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -1.5682 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 -2.6023 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2691 -4.3642 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9778 -3.4936 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 -1.1271 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5508 -2.0811 3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 -1.9284 3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 28 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 16 2 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
7 21 2 0 0 0 0
7 25 1 0 0 0 0
8 22 1 0 0 0 0
8 25 2 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 53 1 0 0 0 0
10 29 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
22 24 2 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28)
4.3 InChlKey
ALKJNCZNEOTEMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=NOC(=C1)CNC2=NC(=CC(=N2)N3CCN(CC3)C)NC4=NNC(=C4)C5CC5
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
