N3-(cyclohexylmethyl)-N5-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 602725
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1nc2c(n1C)cccc2)C(=O)NCC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C27H35N5O3/c1-18(2)32-16-20(25(33)21(17-32)27(35)29-15-19-9-5-4-6-10-19)26(34)28-14-13-24-30-22-11-7-8-12-23(22)31(24)3/h7-8,11-12,16-19H,4-6,9-10,13-15H2,1-3H3,(H,28,34)(H,29,35)
• InChIKey: CWDSBWCYUYEKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(cyclohexylmethyl)-N5-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(cyclohexylmethyl)-1-isopropyl-N5-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(cyclohexylmethyl)-1-isopropyl-N'-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.944427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9217744
• LogD (pH = 7.4): 3.0942445
• Log P: 3.0970054
• 摩尔折射率: 135.8561 cm^3
• 极化性: 53.078243 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -8.09
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 7