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

• ChemBase编号: 489115
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c12nc(nc(c1cnn2C)NC(c1cc(c(cc1)OC)F)C)c1ccncc1
• Canonical SMILES: COc1ccc(cc1F)C(Nc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C20H19FN6O/c1-12(14-4-5-17(28-3)16(21)10-14)24-19-15-11-23-27(2)20(15)26-18(25-19)13-6-8-22-9-7-13/h4-12H,1-3H3,(H,24,25,26)
• InChIKey: XVGMDAFRRIWYSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.929634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2243323
• LogD (pH = 7.4): 3.2264032
• Log P: 3.2264297
• 摩尔折射率: 127.3785 cm^3
• 极化性: 39.914757 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: 1.72
• LOG S: -4.56
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5