N-[1-(3,5-difluorophenyl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 727417
• 分子式: C19H16F2N6
• 平均质量: 366.3673464
• 单一同位素质量: 366.14045098
• SMILES: c12nc(nc(c1cnn2C)NC(c1cc(cc(c1)F)F)C)c1ccncc1
• Canonical SMILES: Fc1cc(cc(c1)F)C(Nc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C19H16F2N6/c1-11(13-7-14(20)9-15(21)8-13)24-18-16-10-23-27(2)19(16)26-17(25-18)12-3-5-22-6-4-12/h3-11H,1-2H3,(H,24,25,26)
• InChIKey: IJPVBBRUMHONHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-difluorophenyl)ethyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(3,5-difluorophenyl)ethyl]-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.924072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.567387
• LogD (pH = 7.4): 3.569458
• Log P: 3.5694845
• 摩尔折射率: 121.1317 cm^3
• 极化性: 37.07117 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.54
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4