N-[(2,6-dimethoxyphenyl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 733867
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12nc(nc(c1cnn2C)NCc1c(OC)cccc1OC)c1ccncc1
• Canonical SMILES: COc1cccc(c1CNc1nc(nc2c1cnn2C)c1ccncc1)OC
• InChI: InChI=1S/C20H20N6O2/c1-26-20-15(12-23-26)19(24-18(25-20)13-7-9-21-10-8-13)22-11-14-16(27-2)5-4-6-17(14)28-3/h4-10,12H,11H2,1-3H3,(H,22,24,25)
• InChIKey: DXWUMBFEZVGUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethoxyphenyl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2,6-dimethoxyphenyl)methyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2,6-dimethoxybenzyl)-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.224947
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4707804
• LogD (pH = 7.4): 2.472854
• Log P: 2.4728804
• 摩尔折射率: 129.2065 cm^3
• 极化性: 40.935783 Å^3
• 极化表面积: 86.98 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: 1.17
• LOG S: -2.94
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 6