(2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 836422
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H](CCSC)CO)CC
• Canonical SMILES: CSCC[C@H](Nc1cc(CC)nc2n1nc(c2C)C)CO
• InChI: InChI=1S/C15H24N4OS/c1-5-12-8-14(16-13(9-20)6-7-21-4)19-15(17-12)10(2)11(3)18-19/h8,13,16,20H,5-7,9H2,1-4H3/t13-/m0/s1
• InChIKey: CWBPBXCCFCWBFP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-4-(methylthio)-1-butanol

理论计算性质

JChem

• Acid pKa: 15.104629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0693212
• LogD (pH = 7.4): 2.0696366
• Log P: 2.0696406
• 摩尔折射率: 99.8716 cm^3
• 极化性: 33.538525 Å^3
• 极化表面积: 62.45 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: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.88
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 7