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

• ChemBase编号: 375300
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)8-9-24-12-17(20(26)22-4)19(25)18(13-24)21(27)23-11-16-7-5-6-15(3)10-16/h5-7,10,12-14H,8-9,11H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: KCMLEUZWRJBINB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.513565
• LogD (pH = 7.4): 2.5135653
• Log P: 2.5135653
• 摩尔折射率: 106.5735 cm^3
• 极化性: 40.287308 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.78
• LOG S: -6.24
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6