2-[1-(2-hydroxyethyl)-5-[4-methyl-2-(pyridin-3-yl)pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 398321
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(nc(nn1CCO)CC(=O)N)c1c(nc(nc1)c1cnccc1)C
• Canonical SMILES: OCCn1nc(nc1c1cnc(nc1C)c1cccnc1)CC(=O)N
• InChI: InChI=1S/C16H17N7O2/c1-10-12(9-19-15(20-10)11-3-2-4-18-8-11)16-21-14(7-13(17)25)22-23(16)5-6-24/h2-4,8-9,24H,5-7H2,1H3,(H2,17,25)
• InChIKey: RTPMMTGGORJTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-5-[4-methyl-2-(pyridin-3-yl)pyrimidin-5-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-5-[4-methyl-2-(pyridin-3-yl)pyrimidin-5-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2-hydroxyethyl)-5-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.210685
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.026609086
• LogD (pH = 7.4): -0.018238528
• Log P: -0.01813053
• 摩尔折射率: 122.8301 cm^3
• 极化性: 35.019596 Å^3
• 极化表面积: 132.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.46
• 极化表面积: 132.7 Å^2
• 可自由旋转的化学键: 6