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

• ChemBase编号: 698006
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12nc(nc(c1cnn2C)NCCc1ccc(cc1)O)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1)CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H23N5O/c1-18(2,3)17-21-15(14-11-20-23(4)16(14)22-17)19-10-9-12-5-7-13(24)8-6-12/h5-8,11,24H,9-10H2,1-4H3,(H,19,21,22)
• InChIKey: QLLVGYCAEGOHHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.249711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.02576
• LogD (pH = 7.4): 4.0252585
• Log P: 4.025871
• 摩尔折射率: 108.0886 cm^3
• 极化性: 36.179737 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.46
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5