3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 45 0 0 0 0 0 0 0999 V2000
2.5021 1.1432 -0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5846 0.1688 -0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 -2.2527 -0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 -1.9291 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 -1.6569 0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 3.0104 0.7490 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 3.8888 -0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 -3.8313 0.2338 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0493 1.5324 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 1.3928 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2825 2.6367 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 0.6886 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 -0.6781 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 -0.9415 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5286 -2.7799 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 1.9415 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 -0.2523 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2485 2.5158 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -4.1495 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9457 0.5636 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 -2.5138 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1063 0.2945 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2643 1.6811 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8895 -4.6237 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 4.1507 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3757 1.7104 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1514 1.4660 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9646 0.7205 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5665 2.7922 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7513 3.5448 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5283 -1.3792 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 2.1011 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 -2.9902 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 0.1834 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 -4.8248 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7224 -2.1597 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8909 -0.3544 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 2.0963 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4477 2.9634 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0883 -5.6861 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 5.1335 0.5666 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 32 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 33 1 0 0 0 0
4 15 2 0 0 0 0
4 21 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
5 36 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
6 39 1 0 0 0 0
7 18 1 0 0 0 0
7 25 2 0 0 0 0
8 21 2 0 0 0 0
8 24 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 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
19 35 1 0 0 0 0
20 34 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-(3H-benzimidazol-5-yl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
4.3 InChlKey
WJNBSTLIALIIEW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C2=CC(=NN2)NC3=NC(=NC=C3)NC4=CC5=C(C=C4)N=CN5
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
