2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-(4-fluorophenyl)ethan-1-ol

• ChemBase编号: 427996
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: c12c(NC(c3ccc(cc3)F)CO)ncnc1n(nc2C)C
• Canonical SMILES: OCC(c1ccc(cc1)F)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H16FN5O/c1-9-13-14(17-8-18-15(13)21(2)20-9)19-12(7-22)10-3-5-11(16)6-4-10/h3-6,8,12,22H,7H2,1-2H3,(H,17,18,19)
• InChIKey: YHCOYNZVYZIRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-(4-fluorophenyl)ethan-1-ol
• IUPAC传统名: 2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-(4-fluorophenyl)ethanol
• 别名: 2-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.880552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47793964
• LogD (pH = 7.4): 1.2678698
• Log P: 1.2993814
• 摩尔折射率: 93.7963 cm^3
• 极化性: 30.432121 Å^3
• 极化表面积: 75.86 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: 1.49
• LOG S: -2.67
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4