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

• ChemBase编号: 715180
• 分子式: C8H8F3N7
• 平均质量: 259.1912296
• 单一同位素质量: 259.07932795
• SMILES: c1(nnn[nH]1)C(Nc1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: CC(c1nnn[nH]1)Nc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C8H8F3N7/c1-4(6-15-17-18-16-6)13-5-2-3-12-7(14-5)8(9,10)11/h2-4H,1H3,(H,12,13,14)(H,15,16,17,18)
• InChIKey: XAUWBEYQZGQFJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0475364
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.31400892
• LogD (pH = 7.4): -0.017266028
• Log P: 1.5271097
• 摩尔折射率: 59.5583 cm^3
• 极化性: 19.54634 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.36
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4