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

• ChemBase编号: 745134
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1N(CC=C)CCC1
• Canonical SMILES: C=CCN1CCCC1C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H22N4O/c1-2-8-18-9-5-6-12(18)15(20)17-14-11-16-13-7-3-4-10-19(13)14/h2,11-12H,1,3-10H2,(H,17,20)
• InChIKey: UDKOZPMJFGDYCX-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}-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: 1-allyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.344887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5075487
• LogD (pH = 7.4): 1.3154955
• Log P: 1.4405917
• 摩尔折射率: 79.8408 cm^3
• 极化性: 30.109552 Å^3
• 极化表面积: 50.16 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: 0.53
• LOG S: -1.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4