4-[({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N,N-dimethylbenzene-1-sulfonamide

• ChemBase编号: 674718
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: S(=O)(=O)(c1ccc(CNc2c3c(nc(n2)CC)n(nc3)C)cc1)N(C)C
• Canonical SMILES: CCc1nc(NCc2ccc(cc2)S(=O)(=O)N(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N6O2S/c1-5-15-20-16(14-11-19-23(4)17(14)21-15)18-10-12-6-8-13(9-7-12)26(24,25)22(2)3/h6-9,11H,5,10H2,1-4H3,(H,18,20,21)
• InChIKey: ZCJUUOZCRQMLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N,N-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 4-[({6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N,N-dimethylbenzenesulfonamide
• 别名: 4-{[(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 17.758615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0458143
• LogD (pH = 7.4): 2.0459957
• Log P: 2.0459979
• 摩尔折射率: 114.2285 cm^3
• 极化性: 39.099186 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.21
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5