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

• ChemBase编号: 613036
• 分子式: C20H20N6S
• 平均质量: 376.478
• 单一同位素质量: 376.14701567
• SMILES: c12nc(nc(c1cnn2C)NCCSc1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)SCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C20H20N6S/c1-14-3-5-16(6-4-14)27-12-11-22-19-17-13-23-26(2)20(17)25-18(24-19)15-7-9-21-10-8-15/h3-10,13H,11-12H2,1-2H3,(H,22,24,25)
• InChIKey: GAGOCTNILAQQPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.655695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8285546
• LogD (pH = 7.4): 3.8306322
• Log P: 3.830659
• 摩尔折射率: 133.7598 cm^3
• 极化性: 42.569347 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.14
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6