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

• ChemBase编号: 628926
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c12c(c(nc(n1)CCC)NCc1ccc(S(=O)(=O)N)cc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ccc(cc2)S(=O)(=O)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N6O2S/c1-3-4-14-20-15(13-10-19-22(2)16(13)21-14)18-9-11-5-7-12(8-6-11)25(17,23)24/h5-8,10H,3-4,9H2,1-2H3,(H2,17,23,24)(H,18,20,21)
• InChIKey: ZQFSDOMLPWCUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]benzenesulfonamide
• 别名: 4-{[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.2172785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.860471
• LogD (pH = 7.4): 1.9924752
• Log P: 1.9950634
• 摩尔折射率: 109.0361 cm^3
• 极化性: 37.26331 Å^3
• 极化表面积: 115.79 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: 2
• Log P: 1.01
• LOG S: -3.27
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 6