4-hydroxy-2-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 836684
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C15H14N6O2/c1-10-17-7-12(15(23)20-10)14(22)18-6-11-4-2-3-5-13(11)21-9-16-8-19-21/h2-5,7-9H,6H2,1H3,(H,18,22)(H,17,20,23)
• InChIKey: XDAQITPDEVVSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9423685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5290624
• LogD (pH = 7.4): 1.5290444
• Log P: 1.5291667
• 摩尔折射率: 85.7646 cm^3
• 极化性: 31.406254 Å^3
• 极化表面积: 105.82 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: 0.61
• LOG S: -1.98
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4