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

• ChemBase编号: 671087
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c12nc(nc(c1cnn2C)NCCCCO)C1CCCC1
• Canonical SMILES: OCCCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C15H23N5O/c1-20-15-12(10-17-20)14(16-8-4-5-9-21)18-13(19-15)11-6-2-3-7-11/h10-11,21H,2-9H2,1H3,(H,16,18,19)
• InChIKey: LVTBVQKYFLGARP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9418392
• LogD (pH = 7.4): 1.9419633
• Log P: 1.9419649
• 摩尔折射率: 95.4412 cm^3
• 极化性: 31.478853 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: 1.58
• LOG S: -2.66
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6