3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
5.2081 0.2575 1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 0.9291 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 1.3729 -0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 -2.5801 -0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 3.1637 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7990 -2.6142 -0.5664 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 -0.5431 -0.8710 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 -5.1097 1.7642 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1825 -3.6579 -0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7472 2.2972 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5904 1.7481 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9844 3.6539 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3168 1.5736 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 1.3930 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9721 1.8684 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 0.6891 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0276 -0.4744 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6064 1.0442 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 0.8635 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 4.0332 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0913 4.6689 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -1.3221 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1409 -1.3252 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5140 0.1371 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7060 -3.8107 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2641 -1.1661 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7587 -4.5350 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 -2.5552 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8941 1.8517 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 1.5216 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 0.9546 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 0.5890 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9192 1.4003 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 5.0752 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 4.5043 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3173 5.6845 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 4.6364 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 -1.1600 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1881 -1.0621 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6707 -3.5666 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 -4.4188 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 -0.6849 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9829 -0.5927 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5712 -1.1144 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 10 2 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 15 2 0 0 0 0
5 20 1 0 0 0 0
6 23 2 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
7 42 1 0 0 0 0
8 27 3 0 0 0 0
9 28 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 19 2 0 0 0 0
14 30 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
25 27 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(cyanomethyl)-4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
4.2 InChl
InChI=1S/C19H16N8O/c1-13-10-23-19(25-16-11-24-27(12-16)9-7-21)26-17(13)14-2-4-15(5-3-14)18(28)22-8-6-20/h2-5,10-12H,8-9H2,1H3,(H,22,28)(H,23,25,26)
4.3 InChlKey
HTJNRNRPDXBRQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(N=C1C2=CC=C(C=C2)C(=O)NCC#N)NC3=CN(N=C3)CC#N
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
