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

• ChemBase编号: 582124
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12nc(nc(c1cnn2C)NCC1(CO)CCC1)C1CCCC1
• Canonical SMILES: OCC1(CCC1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H25N5O/c1-22-16-13(9-19-22)15(18-10-17(11-23)7-4-8-17)20-14(21-16)12-5-2-3-6-12/h9,12,23H,2-8,10-11H2,1H3,(H,18,20,21)
• InChIKey: LKXHBFDGVKRQEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4324
• LogD (pH = 7.4): 2.4325225
• Log P: 2.432524
• 摩尔折射率: 102.3547 cm^3
• 极化性: 34.43255 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: 1.99
• LOG S: -3.2
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5