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

• ChemBase编号: 374257
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NCCN1CCCC1
• InChI: InChI=1S/C13H19N3O2/c1-15-7-4-5-11(13(15)18)12(17)14-6-10-16-8-2-3-9-16/h4-5,7H,2-3,6,8-10H2,1H3,(H,14,17)
• InChIKey: XARXZQVRMHWLKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.424013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2397137
• LogD (pH = 7.4): -1.4960349
• Log P: -0.3310435
• 摩尔折射率: 71.2953 cm^3
• 极化性: 26.685081 Å^3
• 极化表面积: 52.65 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: -0.56
• LOG S: -1.85
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4