7-(2-methoxyacetamido)-N,1-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 349234
• 分子式: C27H36N6O3
• 平均质量: 492.61314
• 单一同位素质量: 492.28488904
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CC1CN(CC(C)C)CC1)C)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N(CC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C27H36N6O3/c1-18(2)14-33-10-8-19(16-33)15-31(3)27(35)21-11-22(29-24(34)17-36-5)25-23(12-21)30-26(32(25)4)20-7-6-9-28-13-20/h6-7,9,11-13,18-19H,8,10,14-17H2,1-5H3,(H,29,34)
• InChIKey: JDHRQRBIKIWVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-N,1-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-N,1-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-(pyridin-3-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-7-[(methoxyacetyl)amino]-N,1-dimethyl-2-(3-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.546123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4940038
• LogD (pH = 7.4): -0.45086586
• Log P: 1.8453099
• 摩尔折射率: 152.3116 cm^3
• 极化性: 55.242165 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.5
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7