4-hydroxy-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 784043
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n12c(ncc1CNC(=O)c1c(nc(nc1)COc1ccccc1)O)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C20H17N5O3/c26-19(23-11-14-10-22-18-8-4-5-9-25(14)18)16-12-21-17(24-20(16)27)13-28-15-6-2-1-3-7-15/h1-10,12H,11,13H2,(H,23,26)(H,21,24,27)
• InChIKey: PVELBTMTCPCTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.56889
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9524733
• LogD (pH = 7.4): 2.595817
• Log P: 2.6228037
• 摩尔折射率: 103.9468 cm^3
• 极化性: 38.507824 Å^3
• 极化表面积: 101.64 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: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.86
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 6