1-cyclohexyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 844924
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1nc2c(n1C)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H31N5O3/c1-29-22-12-6-5-11-21(22)28-23(29)15-27-25(33)19-16-31(18-9-3-2-4-10-18)17-20(24(19)32)26(34)30-13-7-8-14-30/h5-6,11-12,16-18H,2-4,7-10,13-15H2,1H3,(H,27,33)
• InChIKey: FDVPJLJNWREMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4-oxo-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-oxo-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.203053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3067102
• LogD (pH = 7.4): 2.3997328
• Log P: 2.4010706
• 摩尔折射率: 129.6962 cm^3
• 极化性: 50.507473 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -6.76
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 5