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

• ChemBase编号: 663612
• 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)nccc1NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)Nc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N6/c1-7(4-19-6-14-5-16-19)17-8-2-3-15-9(18-8)10(11,12)13/h2-3,5-7H,4H2,1H3,(H,15,17,18)
• InChIKey: DTUGZAMDIBEAFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.137218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5941902
• LogD (pH = 7.4): 1.594481
• Log P: 1.5944847
• 摩尔折射率: 75.4495 cm^3
• 极化性: 22.001987 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: -0.64
• LOG S: -1.52
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5