N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 735821
• 分子式: C10H11F3N6
• 平均质量: 272.2297496
• 单一同位素质量: 272.09972904
• SMILES: c1(nc([nH]n1)C)C(Nc1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N6/c1-5(8-16-6(2)18-19-8)15-7-3-4-14-9(17-7)10(11,12)13/h3-5H,1-2H3,(H,14,15,17)(H,16,18,19)
• InChIKey: AKCFUYOTMLDNAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3999968
• LogD (pH = 7.4): 2.3906174
• Log P: 2.4004583
• 摩尔折射率: 64.7836 cm^3
• 极化性: 22.001122 Å^3
• 极化表面积: 79.38 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: 2
• Log P: -0.56
• LOG S: -2.62
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4