3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-1.0193 -2.5522 -0.3674 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3992 -1.2694 -0.2394 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 -0.2714 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 1.6025 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 1.1204 -0.2776 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 3.4737 0.1455 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0596 3.8229 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8404 -2.2426 0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 -4.9358 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1263 -5.7365 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 -5.8342 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 -3.4344 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1985 -2.6759 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -1.3513 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4149 1.1258 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6093 -0.2079 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0703 -0.5612 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5346 1.9235 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 1.7035 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 -1.9633 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0496 2.9404 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 2.8793 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 2.9941 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9996 1.0009 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5781 3.5819 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7392 1.5889 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 3.2782 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 -5.2907 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6260 -5.2206 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5792 -6.5851 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0786 -6.7488 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1178 -5.3858 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2184 -3.0341 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 -2.7550 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6102 -0.5080 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4254 -0.2736 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 -0.9449 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2676 -0.4845 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7175 0.1804 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5441 1.5319 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0389 1.6631 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8118 -2.7130 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2506 -2.0422 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 3.5530 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -0.0007 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 4.4881 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 4.5879 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 1.0277 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1117 3.9843 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0154 -2.1988 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0550 -3.1970 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 12 1 0 0 0 0
1 34 1 0 0 0 0
2 14 2 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 35 1 0 0 0 0
4 15 2 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 41 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 46 1 0 0 0 0
7 21 2 0 0 0 0
7 27 1 0 0 0 0
8 20 1 0 0 0 0
8 50 1 0 0 0 0
8 51 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 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 27 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-[4-(3-aminopropylamino)phenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C19H24N8/c20-9-1-10-21-14-4-6-15(7-5-14)23-19-22-11-8-17(25-19)24-18-12-16(26-27-18)13-2-3-13/h4-8,11-13,21H,1-3,9-10,20H2,(H3,22,23,24,25,26,27)
4.3 InChlKey
UYYZTTPXKIYERF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C2=CC(=NN2)NC3=NC(=NC=C3)NC4=CC=C(C=C4)NCCCN
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
