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

• ChemBase编号: 509982
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n1(c(nc(n1)C)c1cnc(nc1)CC)c1nccc(c1)C
• Canonical SMILES: CCc1ncc(cn1)c1nc(nn1c1nccc(c1)C)C
• InChI: InChI=1S/C15H16N6/c1-4-13-17-8-12(9-18-13)15-19-11(3)20-21(15)14-7-10(2)5-6-16-14/h5-9H,4H2,1-3H3
• InChIKey: BFERHSZKACMJNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.015597
• LogD (pH = 7.4): 3.015925
• Log P: 3.0159292
• 摩尔折射率: 92.4332 cm^3
• 极化性: 30.574406 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.77
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3