6-ethyl-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 503678
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C20H22N4O2/c1-4-17-14(2)11-16(20(26)23(17)3)19(25)22-12-15-7-5-6-8-18(15)24-10-9-21-13-24/h5-11,13H,4,12H2,1-3H3,(H,22,25)
• InChIKey: VTLZUNYIMVNXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-N-{[2-(imidazol-1-yl)phenyl]methyl}-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 6-ethyl-N-[2-(1H-imidazol-1-yl)benzyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.171853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2252927
• LogD (pH = 7.4): 1.6677352
• Log P: 1.7001085
• 摩尔折射率: 112.9213 cm^3
• 极化性: 38.873363 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.47
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5