4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 466154
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1ccc(S(=O)(=O)N)cc1)C
• Canonical SMILES: Cc1cc(NCc2ccc(cc2)S(=O)(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-8-15(21-16(19-10)11(2)12(3)20-21)18-9-13-4-6-14(7-5-13)24(17,22)23/h4-8,18H,9H2,1-3H3,(H2,17,22,23)
• InChIKey: QMIDGFFRTKVFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzenesulfonamide
• 别名: 4-{[(2,3,5-trimethylpyrazolo[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): 1.3213735
• LogD (pH = 7.4): 1.3211178
• Log P: 1.3217074
• 摩尔折射率: 104.2154 cm^3
• 极化性: 35.537453 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: 1.69
• LOG S: -3.16
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 4