4-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-2,6-dimethylpyrimidine

• ChemBase编号: 701202
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(n(ncn1)C1CCCCC1)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)c1ncnn1C1CCCCC1
• InChI: InChI=1S/C14H19N5/c1-10-8-13(18-11(2)17-10)14-15-9-16-19(14)12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3
• InChIKey: DMDZURJCRPTVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-2,6-dimethylpyrimidine
• IUPAC传统名: 4-(2-cyclohexyl-1,2,4-triazol-3-yl)-2,6-dimethylpyrimidine
• 别名: 4-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.506638
• LogD (pH = 7.4): 2.507108
• Log P: 2.5071142
• 摩尔折射率: 95.7595 cm^3
• 极化性: 28.512877 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.6
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2