2-[4-({methyl[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)piperidin-1-yl]ethan-1-ol

• ChemBase编号: 635758
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c12c(nc(nc1N(CC1CCN(CC1)CCO)C)c1ccncc1)n(nc2)C
• Canonical SMILES: OCCN1CCC(CC1)CN(c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C20H27N7O/c1-25(14-15-5-9-27(10-6-15)11-12-28)19-17-13-22-26(2)20(17)24-18(23-19)16-3-7-21-8-4-16/h3-4,7-8,13,15,28H,5-6,9-12,14H2,1-2H3
• InChIKey: HEFQWULTRGSZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)piperidin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({methyl[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)piperidin-1-yl]ethanol
• 别名: 2-[4-({methyl[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593251
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6925226
• LogD (pH = 7.4): 0.0042546545
• Log P: 1.5555017
• 摩尔折射率: 132.4637 cm^3
• 极化性: 42.460114 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.95
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6