(2S)-2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 588300
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c12nc(nc(c1cnn2C)N[C@@H](CCSC)CO)c1ccncc1
• Canonical SMILES: CSCC[C@H](Nc1nc(nc2c1cnn2C)c1ccncc1)CO
• InChI: InChI=1S/C16H20N6OS/c1-22-16-13(9-18-22)15(19-12(10-23)5-8-24-2)20-14(21-16)11-3-6-17-7-4-11/h3-4,6-7,9,12,23H,5,8,10H2,1-2H3,(H,19,20,21)/t12-/m0/s1
• InChIKey: CQBCNBUYUJBTSZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-[(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.09759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.470617
• LogD (pH = 7.4): 1.4726897
• Log P: 1.4727162
• 摩尔折射率: 119.4673 cm^3
• 极化性: 37.355564 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.54
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7