HW1
概要
| 表記: | 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine |
| 組成式: | C22 H33 N5 O |
| 電荷: | 0 |
| 化学式量: | 383.53 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 1.7.6 | 6-[5-[(3R,4R)-4-[(6-azanyl-4-methyl-pyridin-2-yl)methyl]pyrrolidin-3-yl]oxypentyl]-4-methyl-pyridin-2-amine |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O(CCCCCc1nc(N)cc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C |
| InChI | InChI | 1.03 | InChI=1S/C22H33N5O/c1-15-8-18(26-21(23)10-15)6-4-3-5-7-28-20-14-25-13-17(20)12-19-9-16(2)11-22(24)27-19/h8-11,17,20,25H,3-7,12-14H2,1-2H3,(H2,23,26)(H2,24,27)/t17-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | WKAYHKZPKWNKSL-XLIONFOSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(CCCCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)CCCCCO[C@H]2CNC[C@H]2Cc3cc(cc(n3)N)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)CCCCCOC2CNCC2Cc3cc(cc(n3)N)C |
