4-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 599228
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n12c(nc(cc1NCc1ccc(S(=O)(=O)N)cc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H17N5O2S/c1-10-7-14(20-15(18-10)8-11(2)19-20)17-9-12-3-5-13(6-4-12)23(16,21)22/h3-8,17H,9H2,1-2H3,(H2,16,21,22)
• InChIKey: GWPKGKQKHDNXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzenesulfonamide
• 别名: 4-{[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.217278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8078932
• LogD (pH = 7.4): 0.80769557
• Log P: 0.808286
• 摩尔折射率: 99.1742 cm^3
• 极化性: 33.78122 Å^3
• 极化表面积: 102.38 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: 2
• Log P: 1.23
• LOG S: -2.67
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 4