5,6-dimethyl-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 695620
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCN1CCCC1
• InChI: InChI=1S/C14H21N3O2/c1-10-9-12(14(19)16-11(10)2)13(18)15-5-8-17-6-3-4-7-17/h9H,3-8H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: VHSYZPJEYHFNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[2-(1-pyrrolidinyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.005064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0179071
• LogD (pH = 7.4): -1.274306
• Log P: -0.109285586
• 摩尔折射率: 76.4997 cm^3
• 极化性: 28.52327 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.27
• LOG S: -2.66
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4