N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 679120
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CNC(=O)c2ccc3n(c2)cc(n3)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C20H17N5O2/c1-13-22-16(9-19(26)23-13)10-21-20(27)15-7-8-18-24-17(12-25(18)11-15)14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,21,27)(H,22,23,26)
• InChIKey: IAUJCGIEWKFXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.955605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.619713
• LogD (pH = 7.4): 2.809127
• Log P: 2.8122146
• 摩尔折射率: 102.3492 cm^3
• 极化性: 39.081978 Å^3
• 极化表面积: 92.41 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: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.58
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 4