N3-methyl-N5-[(4-methylphenyl)methyl]-N3-(2-methylpropyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 400760
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)C)C
• InChI: InChI=1S/C27H32N4O3/c1-19(2)16-30(4)27(34)24-18-31(14-12-22-7-5-6-13-28-22)17-23(25(24)32)26(33)29-15-21-10-8-20(3)9-11-21/h5-11,13,17-19H,12,14-16H2,1-4H3,(H,29,33)
• InChIKey: BIGRAOSBXLGTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-N5-[(4-methylphenyl)methyl]-N3-(2-methylpropyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-N5-[(4-methylphenyl)methyl]-N3-(2-methylpropyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-isobutyl-N-methyl-N'-(4-methylbenzyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.108258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1634808
• LogD (pH = 7.4): 3.1954868
• Log P: 3.1959116
• 摩尔折射率: 133.4251 cm^3
• 极化性: 50.746227 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -6.85
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8