2-[2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethoxy]ethan-1-ol

• ChemBase编号: 514223
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c12nc(nc(c1cnn2C)NCCOCCO)C1CCCC1
• Canonical SMILES: OCCOCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C15H23N5O2/c1-20-15-12(10-17-20)14(16-6-8-22-9-7-21)18-13(19-15)11-4-2-3-5-11/h10-11,21H,2-9H2,1H3,(H,16,18,19)
• InChIKey: DYYJFIFUGOHCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethoxy]ethanol
• 别名: 2-{2-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.120522
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2741799
• LogD (pH = 7.4): 1.2742983
• Log P: 1.2742999
• 摩尔折射率: 96.9747 cm^3
• 极化性: 32.18871 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.01
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 7