N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 620132
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(n(c2c1cc(CNC(=O)C(N1CCCC1)c1cnccc1)cc2)C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H25N5O/c1-15-24-18-12-16(7-8-19(18)25(15)2)13-23-21(27)20(26-10-3-4-11-26)17-6-5-9-22-14-17/h5-9,12,14,20H,3-4,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: UWHCINYKKBKMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.069363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7735926
• LogD (pH = 7.4): 1.3406415
• Log P: 1.5669128
• 摩尔折射率: 105.3941 cm^3
• 极化性: 41.765438 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.42
• LOG S: -1.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5