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

• ChemBase编号: 456579
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1ccc(S(=O)(=O)N)cc1)CC
• Canonical SMILES: CCc1cc(NCc2ccc(cc2)S(=O)(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H21N5O2S/c1-4-14-9-16(22-17(20-14)11(2)12(3)21-22)19-10-13-5-7-15(8-6-13)25(18,23)24/h5-9,19H,4,10H2,1-3H3,(H2,18,23,24)
• InChIKey: LSOSTTQFVAGNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzenesulfonamide
• 别名: 4-{[(5-ethyl-2,3-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): 2.021916
• LogD (pH = 7.4): 2.0216537
• Log P: 2.0222433
• 摩尔折射率: 108.8423 cm^3
• 极化性: 37.372585 Å^3
• 极化表面积: 102.38 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.72
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 5