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

• ChemBase编号: 379248
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C14H21N3O2/c1-16-9-3-5-11(16)7-8-15-13(18)12-6-4-10-17(2)14(12)19/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,15,18)
• InChIKey: CRWARHISKIXNFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.562236
• LogD (pH = 7.4): -2.1869113
• Log P: -0.21131669
• 摩尔折射率: 75.8309 cm^3
• 极化性: 28.52327 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: -0.62
• LOG S: -1.9
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4