4-hydroxy-2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 390512
• 分子式: C11H14N6O2
• 平均质量: 262.26786
• 单一同位素质量: 262.11782372
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1c(nc(nc1)C)O)C
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C11H14N6O2/c1-5(9-14-7(3)16-17-9)13-10(18)8-4-12-6(2)15-11(8)19/h4-5H,1-3H3,(H,13,18)(H,12,15,19)(H,14,16,17)
• InChIKey: FJHUWPZLSMKMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.02171
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1625261
• LogD (pH = 7.4): 1.1529757
• Log P: 1.1629454
• 摩尔折射率: 69.5356 cm^3
• 极化性: 24.837511 Å^3
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.79
• LOG S: -1.75
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 3