N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 391176
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1(c(nnc1)CNc1nc(nc(c1C)C)C)C1CCCCC1
• Canonical SMILES: Cc1nc(NCc2nncn2C2CCCCC2)c(c(n1)C)C
• InChI: InChI=1S/C16H24N6/c1-11-12(2)19-13(3)20-16(11)17-9-15-21-18-10-22(15)14-7-5-4-6-8-14/h10,14H,4-9H2,1-3H3,(H,17,19,20)
• InChIKey: KXPBEXARDNUAMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.723783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6856598
• LogD (pH = 7.4): 1.8915353
• Log P: 1.9950908
• 摩尔折射率: 90.5082 cm^3
• 极化性: 32.580948 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.68
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4