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

• ChemBase编号: 537170
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c12nc(nc(c1cnn2C)N[C@@H](CCSC)CO)C1CCCC1
• Canonical SMILES: CSCC[C@H](Nc1nc(nc2c1cnn2C)C1CCCC1)CO
• InChI: InChI=1S/C16H25N5OS/c1-21-16-13(9-17-21)15(18-12(10-22)7-8-23-2)19-14(20-16)11-5-3-4-6-11/h9,11-12,22H,3-8,10H2,1-2H3,(H,18,19,20)/t12-/m0/s1
• InChIKey: YFASRMDTRCARIO-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.099816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4187071
• LogD (pH = 7.4): 2.4188178
• Log P: 2.4188192
• 摩尔折射率: 107.4387 cm^3
• 极化性: 36.381065 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.4
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7