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

• ChemBase编号: 592200
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12c(nc(nc1N(CC1(CO)CCC1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: OCC1(CCC1)CN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C18H27N5O/c1-22(11-18(12-24)8-5-9-18)16-14-10-19-23(2)17(14)21-15(20-16)13-6-3-4-7-13/h10,13,24H,3-9,11-12H2,1-2H3
• InChIKey: CAZNWEQGFUUAQL-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}(methyl)amino)methyl]cyclobutyl}methanol
• IUPAC传统名: {1-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]cyclobutyl}methanol
• 别名: (1-{[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)(methyl)amino]methyl}cyclobutyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0100863
• LogD (pH = 7.4): 3.0773857
• Log P: 3.0783155
• 摩尔折射率: 106.5895 cm^3
• 极化性: 36.272305 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 1.52
• LOG S: -5.03
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5