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

• ChemBase编号: 433934
• 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)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H21N5O2/c24-17-8-14(12-22(17)11-13-4-3-6-19-9-13)18(25)21-16-10-20-15-5-1-2-7-23(15)16/h3-4,6,9-10,14H,1-2,5,7-8,11-12H2,(H,21,25)
• InChIKey: LJYAZHLIPKHVSY-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-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(pyridin-3-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): -0.7986463
• LogD (pH = 7.4): -0.078439355
• Log P: -0.04704526
• 摩尔折射率: 93.0153 cm^3
• 极化性: 35.07204 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