6-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 749105
• 分子式: C16H18FN5O2S
• 平均质量: 363.4098232
• 单一同位素质量: 363.11652406
• SMILES: c12c(c(nc(n1)CC)NCCS(=O)(=O)c1ccc(cc1)F)cnn2C
• Canonical SMILES: CCc1nc(NCCS(=O)(=O)c2ccc(cc2)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H18FN5O2S/c1-3-14-20-15(13-10-19-22(2)16(13)21-14)18-8-9-25(23,24)12-6-4-11(17)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,18,20,21)
• InChIKey: GJPTXSLAAUYFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.106583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.090756
• LogD (pH = 7.4): 2.0909314
• Log P: 2.0909338
• 摩尔折射率: 105.477 cm^3
• 极化性: 35.83273 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.2
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6