{1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 789982
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(CO)CCC1)c(nn2C)C
• Canonical SMILES: OCC1CCCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H22N6O/c1-12-15-17(23(2)22-12)20-16(14-7-3-4-8-19-14)21-18(15)24-9-5-6-13(10-24)11-25/h3-4,7-8,13,25H,5-6,9-11H2,1-2H3
• InChIKey: CYADRCQQLFHONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol
• 别名: [1-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1869159
• LogD (pH = 7.4): 2.1877818
• Log P: 2.1877928
• 摩尔折射率: 118.5653 cm^3
• 极化性: 37.17849 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -3.68
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3