4-({[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 627569
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c12nc(nc(c1cnn2C)NCc1ccc(S(=O)(=O)N)cc1)C(C)C
• Canonical SMILES: CC(c1nc(NCc2ccc(cc2)S(=O)(=O)N)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C16H20N6O2S/c1-10(2)14-20-15(13-9-19-22(3)16(13)21-14)18-8-11-4-6-12(7-5-11)25(17,23)24/h4-7,9-10H,8H2,1-3H3,(H2,17,23,24)(H,18,20,21)
• InChIKey: HKAHBSQXSILZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-[({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]benzenesulfonamide
• 别名: 4-{[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.217276
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1113431
• LogD (pH = 7.4): 2.11088
• Log P: 2.1114857
• 摩尔折射率: 109.0096 cm^3
• 极化性: 37.263096 Å^3
• 极化表面积: 115.79 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: 2
• Log P: 0.83
• LOG S: -2.54
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 5