N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 401344
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)NC(c2c(cc(cc2)C)C)c2cnccc2)cn(c(=O)cc1)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1cccnc1)NC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C21H21N3O2/c1-14-6-8-18(15(2)11-14)20(16-5-4-10-22-12-16)23-21(26)17-7-9-19(25)24(3)13-17/h4-13,20H,1-3H3,(H,23,26)
• InChIKey: PSWBOVWWAPZXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.564029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3461084
• LogD (pH = 7.4): 2.409324
• Log P: 2.410209
• 摩尔折射率: 102.481 cm^3
• 极化性: 38.48248 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.79
• LOG S: -1.96
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4