4-[2-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase编号: 434876
• 分子式: C12H8F3N5O
• 平均质量: 295.2200296
• 单一同位素质量: 295.06809456
• SMILES: c1(c2c(nc(n1)N)[nH]nc2)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: Nc1nc(c2ccccc2OC(F)(F)F)c2c(n1)[nH]nc2
• InChI: InChI=1S/C12H8F3N5O/c13-12(14,15)21-8-4-2-1-3-6(8)9-7-5-17-20-10(7)19-11(16)18-9/h1-5H,(H3,16,17,18,19,20)
• InChIKey: QJGDBSSAKPQPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC传统名: 4-[2-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• 别名: 4-[2-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

理论计算性质

JChem

• Acid pKa: 9.261491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.054211
• LogD (pH = 7.4): 3.0485177
• Log P: 3.0543067
• 摩尔折射率: 65.1709 cm^3
• 极化性: 26.073723 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.91
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 3