N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylpyridine-4-carboxamide

• ChemBase编号: 566288
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)c2c(cncc2)C)CC1
• Canonical SMILES: O=C(c1ccncc1C)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-10-21-8-6-16(14)20(26)22-11-15-7-9-25(12-15)13-19-23-17-4-2-3-5-18(17)24-19/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: GCBWVNTWHFUFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylpyridine-4-carboxamide
• IUPAC传统名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylpyridine-4-carboxamide
• 别名: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 11.480081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39524254
• LogD (pH = 7.4): 1.2072593
• Log P: 1.5116038
• 摩尔折射率: 101.3368 cm^3
• 极化性: 39.79373 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5