1-cyclohexyl-N3-methyl-N5-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 540352
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NC(c1ccc(cc1)C)c1ccncc1)C1CCCCC1
• InChI: InChI=1S/C27H30N4O3/c1-18-8-10-19(11-9-18)24(20-12-14-29-15-13-20)30-27(34)23-17-31(21-6-4-3-5-7-21)16-22(25(23)32)26(33)28-2/h8-17,21,24H,3-7H2,1-2H3,(H,28,33)(H,30,34)
• InChIKey: VNVSGKXHQHJXCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-methyl-N5-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-methyl-N5-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-methyl-N'-[(4-methylphenyl)(4-pyridinyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.829393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1622036
• LogD (pH = 7.4): 3.2669215
• Log P: 3.2684855
• 摩尔折射率: 131.2914 cm^3
• 极化性: 50.088966 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -7.32
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6