5-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 520877
• 分子式: C12H15F3N6
• 平均质量: 300.2829096
• 单一同位素质量: 300.13102917
• SMILES: c1(c2c(C(F)(F)F)nc(nc2)N)nc(nn1CCCC)C
• Canonical SMILES: CCCCn1nc(nc1c1cnc(nc1C(F)(F)F)N)C
• InChI: InChI=1S/C12H15F3N6/c1-3-4-5-21-10(18-7(2)20-21)8-6-17-11(16)19-9(8)12(13,14)15/h6H,3-5H2,1-2H3,(H2,16,17,19)
• InChIKey: LEDGGGMRLJETDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: 5-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: 5-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.820322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6377783
• LogD (pH = 7.4): 2.637885
• Log P: 2.6378865
• 摩尔折射率: 94.6475 cm^3
• 极化性: 26.135767 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.87
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5