N-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 472594
• 分子式: C20H19FN6
• 平均质量: 362.4034632
• 单一同位素质量: 362.16552286
• SMILES: c12c(c(nc(n1)c1ncccc1)NCc1c(ccc(c1)F)C)c(nn2C)C
• Canonical SMILES: Fc1ccc(c(c1)CNc1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C20H19FN6/c1-12-7-8-15(21)10-14(12)11-23-19-17-13(2)26-27(3)20(17)25-18(24-19)16-6-4-5-9-22-16/h4-10H,11H2,1-3H3,(H,23,24,25)
• InChIKey: KPDVUEQTLUUTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(5-fluoro-2-methylbenzyl)-1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.205246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0995326
• LogD (pH = 7.4): 4.0996656
• Log P: 4.099667
• 摩尔折射率: 125.7572 cm^3
• 极化性: 39.085423 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: 2.61
• LOG S: -4.07
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4