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

• ChemBase编号: 839601
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c12c(nc(nc1N(CC1(CC1)CO)C)C)n(nc2)C
• Canonical SMILES: OCC1(CC1)CN(c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C13H19N5O/c1-9-15-11(10-6-14-18(3)12(10)16-9)17(2)7-13(8-19)4-5-13/h6,19H,4-5,7-8H2,1-3H3
• InChIKey: DNBDDTZVOQUYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93956727
• LogD (pH = 7.4): 1.0999174
• Log P: 1.1024008
• 摩尔折射率: 85.3873 cm^3
• 极化性: 27.80262 Å^3
• 极化表面积: 67.07 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: 1
• Log P: -0.54
• LOG S: -1.96
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4