2-(methylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-4-carboxamide

• ChemBase编号: 689316
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)CCC1)CCCNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C14H20N4O2/c1-15-12-10-11(5-7-16-12)14(20)17-6-3-9-18-8-2-4-13(18)19/h5,7,10H,2-4,6,8-9H2,1H3,(H,15,16)(H,17,20)
• InChIKey: XUACHMYXCBJYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.338956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66785145
• LogD (pH = 7.4): -0.5717582
• Log P: -0.57037306
• 摩尔折射率: 78.4345 cm^3
• 极化性: 28.64503 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.2
• LOG S: -2.7
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6