4-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-N,N-dimethylbenzene-1-sulfonamide

• ChemBase编号: 709455
• 分子式: C15H19N5O2S2
• 平均质量: 365.47366
• 单一同位素质量: 365.09801687
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1ccc(S(=O)(=O)N(C)C)cc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1ccc(cc1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H19N5O2S2/c1-10-13-14(20(4)18-10)17-15(23-13)16-9-11-5-7-12(8-6-11)24(21,22)19(2)3/h5-8H,9H2,1-4H3,(H,16,17)
• InChIKey: WVQGDBCXSNOJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-N,N-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 4-[({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-N,N-dimethylbenzenesulfonamide
• 别名: 4-{[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]methyl}-N,N-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 14.063127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6180881
• LogD (pH = 7.4): 1.6185925
• Log P: 1.6185989
• 摩尔折射率: 107.0567 cm^3
• 极化性: 36.85688 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.64
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4