2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-methylethane-1-sulfonamide

• ChemBase编号: 864922
• 分子式: C11H17N5O2S
• 平均质量: 283.34998
• 单一同位素质量: 283.11029581
• SMILES: n12c(nc(cc1NCCS(=O)(=O)NC)C)cc(n2)C
• Canonical SMILES: CNS(=O)(=O)CCNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C11H17N5O2S/c1-8-6-10(13-4-5-19(17,18)12-3)16-11(14-8)7-9(2)15-16/h6-7,12-13H,4-5H2,1-3H3
• InChIKey: AHPOWHIHTWBRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N-methylethanesulfonamide
• 别名: 2-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.665396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8535143
• LogD (pH = 7.4): -0.8531528
• Log P: -0.85312706
• 摩尔折射率: 83.5221 cm^3
• 极化性: 27.956923 Å^3
• 极化表面积: 88.39 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: 0.42
• LOG S: -1.62
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 4