4-hydroxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 605012
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n12c(nc(c1)CNC(=O)c1c(nc(nc1)c1ncccc1)O)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C19H16N6O2/c1-12-5-6-16-23-13(11-25(16)10-12)8-22-18(26)14-9-21-17(24-19(14)27)15-4-2-3-7-20-15/h2-7,9-11H,8H2,1H3,(H,22,26)(H,21,24,27)
• InChIKey: XOULZVZSINGJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.613668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1592107
• LogD (pH = 7.4): 2.886493
• Log P: 2.9146397
• 摩尔折射率: 110.884 cm^3
• 极化性: 37.536793 Å^3
• 极化表面积: 105.3 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: 6
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.45
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 4