6-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 723601
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(C(=O)NC(c2ccc(cc2)C)c2ccncc2)cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C20H19N3O2/c1-13-3-5-15(6-4-13)19(16-7-9-21-10-8-16)23-20(25)17-11-14(2)22-18(24)12-17/h3-12,19H,1-2H3,(H,22,24)(H,23,25)
• InChIKey: ZCNNNUNCJYVBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.965705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7689009
• LogD (pH = 7.4): 1.873517
• Log P: 1.8751842
• 摩尔折射率: 98.3622 cm^3
• 极化性: 36.717068 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -1.67
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4