1-ethyl-N-[(3-methylpyridin-2-yl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 712970
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(=O)cc(C(=O)NCc2ncccc2C)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C15H17N3O2/c1-3-18-8-6-12(9-14(18)19)15(20)17-10-13-11(2)5-4-7-16-13/h4-9H,3,10H2,1-2H3,(H,17,20)
• InChIKey: LGYMIFDNNZYASC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.096231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49291617
• LogD (pH = 7.4): 0.55004394
• Log P: 0.5508272
• 摩尔折射率: 77.3834 cm^3
• 极化性: 28.974874 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: 0.0
• LOG S: -1.19
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4