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

• ChemBase编号: 399339
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H21N5O2/c24-17-9-13(11-22(17)12-14-5-1-3-7-19-14)18(25)21-16-10-20-15-6-2-4-8-23(15)16/h1,3,5,7,10,13H,2,4,6,8-9,11-12H2,(H,21,25)
• InChIKey: IVFWDSZKMKOKRQ-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-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(pyridin-2-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66258633
• LogD (pH = 7.4): 0.003814645
• Log P: 0.03442663
• 摩尔折射率: 92.4931 cm^3
• 极化性: 35.07287 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -1.44
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4