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

• ChemBase编号: 483298
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1cc(ccc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)C)C(C)C)C)C
• InChI: InChI=1S/C23H31N3O3/c1-15(2)12-25(6)23(29)20-14-26(16(3)4)13-19(21(20)27)22(28)24-11-18-9-7-8-17(5)10-18/h7-10,13-16H,11-12H2,1-6H3,(H,24,28)
• InChIKey: QJIUMTNZHFMYHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.370922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1440086
• LogD (pH = 7.4): 3.1440094
• Log P: 3.1440094
• 摩尔折射率: 115.9596 cm^3
• 极化性: 43.96858 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.99
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5