N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 828947
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1c(nccc1)N(C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C21H26N6O2/c1-25(2)19-15(5-4-9-22-19)12-23-20(29)14-6-7-18-17(11-14)24-21(26(18)3)27-10-8-16(28)13-27/h4-7,9,11,16,28H,8,10,12-13H2,1-3H3,(H,23,29)/t16-/m0/s1
• InChIKey: RNJXVZJLXUGDAY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.395379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9111866
• LogD (pH = 7.4): 1.7862482
• Log P: 1.8171922
• 摩尔折射率: 113.7989 cm^3
• 极化性: 42.98514 Å^3
• 极化表面积: 86.52 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: 0.99
• LOG S: -2.92
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5