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

• ChemBase编号: 650032
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c12nc(nc(c1cnn2C)NCCCCO)C(C)(C)C
• Canonical SMILES: OCCCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C14H23N5O/c1-14(2,3)13-17-11(15-7-5-6-8-20)10-9-16-19(4)12(10)18-13/h9,20H,5-8H2,1-4H3,(H,15,17,18)
• InChIKey: GRTZCEXIGBEGRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1617312
• LogD (pH = 7.4): 2.1618335
• Log P: 2.161835
• 摩尔折射率: 92.5424 cm^3
• 极化性: 30.364388 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.35
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6