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

• ChemBase编号: 499371
• 分子式: C19H17FN6
• 平均质量: 348.3768832
• 单一同位素质量: 348.14987279
• SMILES: c12nc(nc(c1cnn2C)NCCc1c(F)cccc1)c1ncccc1
• Canonical SMILES: Fc1ccccc1CCNc1nc(nc2c1cnn2C)c1ccccn1
• InChI: InChI=1S/C19H17FN6/c1-26-19-14(12-23-26)17(22-11-9-13-6-2-3-7-15(13)20)24-18(25-19)16-8-4-5-10-21-16/h2-8,10,12H,9,11H2,1H3,(H,22,24,25)
• InChIKey: YPSGLVSKABEJFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.788874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.673381
• LogD (pH = 7.4): 3.6734314
• Log P: 3.6734319
• 摩尔折射率: 120.8795 cm^3
• 极化性: 37.328808 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.66
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5