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

• ChemBase编号: 408725
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12c(c(nc(n1)c1ncccc1)N[C@@H](CCSC)CO)c(nn2C)C
• Canonical SMILES: CSCC[C@H](Nc1nc(nc2c1c(C)nn2C)c1ccccn1)CO
• InChI: InChI=1S/C17H22N6OS/c1-11-14-16(19-12(10-24)7-9-25-3)20-15(13-6-4-5-8-18-13)21-17(14)23(2)22-11/h4-6,8,12,24H,7,9-10H2,1-3H3,(H,19,20,21)/t12-/m0/s1
• InChIKey: AKVADDDTGMFRDP-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.0604227
• LogD (pH = 7.4): 2.0605555
• Log P: 2.0605571
• 摩尔折射率: 123.6868 cm^3
• 极化性: 39.12631 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
• Acid pKa: 15.091478
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5