N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 772428
• 分子式: C10H11F3N6
• 平均质量: 272.2297496
• 单一同位素质量: 272.09972904
• SMILES: n1c(C(F)(F)F)nccc1NCCc1ncnn1C
• Canonical SMILES: Cn1ncnc1CCNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N6/c1-19-8(16-6-17-19)3-5-14-7-2-4-15-9(18-7)10(11,12)13/h2,4,6H,3,5H2,1H3,(H,14,15,18)
• InChIKey: XIZFMBZYCNPMPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.602333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5014216
• LogD (pH = 7.4): 1.502124
• Log P: 1.5021329
• 摩尔折射率: 75.5807 cm^3
• 极化性: 21.932615 Å^3
• 极化表面积: 68.52 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: -0.74
• LOG S: -1.63
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5