N-[(1R)-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 483012
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(c(nc(n1)c1cnccc1)N[C@@H](c1ccc(cc1)OC)C)c(nn2C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](Nc1nc(nc2c1c(C)nn2C)c1cccnc1)C
• InChI: InChI=1S/C21H22N6O/c1-13(15-7-9-17(28-4)10-8-15)23-20-18-14(2)26-27(3)21(18)25-19(24-20)16-6-5-11-22-12-16/h5-13H,1-4H3,(H,23,24,25)/t13-/m1/s1
• InChIKey: MCBWUPFOAYIUAL-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.80778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2719147
• LogD (pH = 7.4): 3.2800815
• Log P: 3.280187
• 摩尔折射率: 131.7536 cm^3
• 极化性: 42.03 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5