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

• ChemBase编号: 344943
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(ncnn1CC)C(NC(=O)c1c(nc(nc1)c1ncccc1)O)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C16H17N7O2/c1-3-23-14(19-9-20-23)10(2)21-15(24)11-8-18-13(22-16(11)25)12-6-4-5-7-17-12/h4-10H,3H2,1-2H3,(H,21,24)(H,18,22,25)
• InChIKey: ZPTCSYJSRSZIFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.613132
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9447302
• LogD (pH = 7.4): 1.9445462
• Log P: 1.9448051
• 摩尔折射率: 113.1336 cm^3
• 极化性: 34.222237 Å^3
• 极化表面积: 118.71 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: 0.41
• LOG S: -2.02
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 5