1,5,6-trimethyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 747220
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)NCc1ccncc1
• InChI: InChI=1S/C15H17N3O2/c1-10-8-13(15(20)18(3)11(10)2)14(19)17-9-12-4-6-16-7-5-12/h4-8H,9H2,1-3H3,(H,17,19)
• InChIKey: ZQXYNIXERWSZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,5,6-trimethyl-2-oxo-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 1,5,6-trimethyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.884839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08706494
• LogD (pH = 7.4): 0.19512817
• Log P: 0.19674918
• 摩尔折射率: 78.292 cm^3
• 极化性: 29.049376 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.39
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3