2-[1-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]phenol

• ChemBase编号: 557150
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c12c(c(nc(n1)C)NC(c1c(O)cccc1)C)cnn2C
• Canonical SMILES: Cc1nc(NC(c2ccccc2O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H17N5O/c1-9(11-6-4-5-7-13(11)21)17-14-12-8-16-20(3)15(12)19-10(2)18-14/h4-9,21H,1-3H3,(H,17,18,19)
• InChIKey: RDPMRXGUXXXWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]phenol
• IUPAC传统名: 2-[1-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]phenol
• 别名: 2-{1-[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.202361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1953576
• LogD (pH = 7.4): 2.3767383
• Log P: 2.3865201
• 摩尔折射率: 94.05 cm^3
• 极化性: 30.730238 Å^3
• 极化表面积: 75.86 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: 1.45
• LOG S: -1.93
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3