2,4-dimethyl-6-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyrimidine

• ChemBase编号: 656427
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)c1nc(nn1c1ccnc(c1)C)C
• InChI: InChI=1S/C15H16N6/c1-9-7-13(5-6-16-9)21-15(19-12(4)20-21)14-8-10(2)17-11(3)18-14/h5-8H,1-4H3
• InChIKey: RGRJRNLUPORAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]pyrimidine
• 别名: 2,4-dimethyl-6-[3-methyl-1-(2-methylpyridin-4-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): 0.5491033
• LogD (pH = 7.4): 1.398698
• Log P: 2.029346
• 摩尔折射率: 91.2626 cm^3
• 极化性: 31.171198 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.22
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2