2-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 451406
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(c(nccc1)N(C)C)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cccnc1N(C)C
• InChI: InChI=1S/C15H22N4O2/c1-18(2)14-12(6-3-8-16-14)15(21)17-9-5-11-19-10-4-7-13(19)20/h3,6,8H,4-5,7,9-11H2,1-2H3,(H,17,21)
• InChIKey: FMQYDURUWAYCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.227119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10199146
• LogD (pH = 7.4): 0.06229849
• Log P: 0.0648927
• 摩尔折射率: 82.6693 cm^3
• 极化性: 30.480497 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.66
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6