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

• ChemBase编号: 346070
• 分子式: C17H16N8O2
• 平均质量: 364.36134
• 单一同位素质量: 364.13962179
• SMILES: n12c(nc(c1)CNC(=O)c1c(nc(nc1)Cn1ncnc1)O)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C17H16N8O2/c1-11-2-3-15-22-12(7-24(15)6-11)4-20-16(26)13-5-19-14(23-17(13)27)8-25-10-18-9-21-25/h2-3,5-7,9-10H,4,8H2,1H3,(H,20,26)(H,19,23,27)
• InChIKey: ODEQUOYBUWLHGA-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-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.770957
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4334319
• LogD (pH = 7.4): 1.1610692
• Log P: 1.1890208
• 摩尔折射率: 110.2026 cm^3
• 极化性: 35.511967 Å^3
• 极化表面积: 123.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.3
• 极化表面积: 123.12 Å^2
• 可自由旋转的化学键: 5