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

• ChemBase编号: 704706
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n12c(nc(cc1N[C@@H](CCSC)CO)c1ccccc1)cc(n2)C
• Canonical SMILES: CSCC[C@H](Nc1cc(nc2n1nc(c2)C)c1ccccc1)CO
• InChI: InChI=1S/C18H22N4OS/c1-13-10-17-20-16(14-6-4-3-5-7-14)11-18(22(17)21-13)19-15(12-23)8-9-24-2/h3-7,10-11,15,19,23H,8-9,12H2,1-2H3/t15-/m0/s1
• InChIKey: KXUQUOBEPYHGIM-HNNXBMFYSA-N

名称和登记号

名称

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

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): 2.7570658
• LogD (pH = 7.4): 2.757385
• Log P: 2.757389
• 摩尔折射率: 110.3762 cm^3
• 极化性: 39.13329 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: 3.2
• LOG S: -4.43
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 7