N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 363651
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H20N4O2/c1-2-6-18-10-11(8-14(18)20)15(21)17-13-9-16-12-5-3-4-7-19(12)13/h2,9,11H,1,3-8,10H2,(H,17,21)
• InChIKey: SAXSPVGWUKMWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-5-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5019229
• LogD (pH = 7.4): 0.14701942
• Log P: 0.17740387
• 摩尔折射率: 79.7223 cm^3
• 极化性: 29.822294 Å^3
• 极化表面积: 67.23 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: 0.36
• LOG S: -1.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4