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

• ChemBase编号: 547033
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1n(c2c(c1C)c(ncn2)NCC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C13H19N5O/c1-9-10-11(14-6-13(7-19)4-3-5-13)15-8-16-12(10)18(2)17-9/h8,19H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: MWJLRMKCRLMMMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48476538
• LogD (pH = 7.4): 0.34892377
• Log P: 0.3849169
• 摩尔折射率: 85.7206 cm^3
• 极化性: 27.80169 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.87
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4