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

• ChemBase编号: 519700
• 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)CC)ccn2
• Canonical SMILES: CCc1cc(NCCS(=O)(=O)NC)n2c(n1)ccn2
• InChI: InChI=1S/C11H17N5O2S/c1-3-9-8-11(13-6-7-19(17,18)12-2)16-10(15-9)4-5-14-16/h4-5,8,12-13H,3,6-7H2,1-2H3
• InChIKey: NCRWYICFJDMKSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.662561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28400978
• LogD (pH = 7.4): -0.28398302
• Log P: -0.28396142
• 摩尔折射率: 83.5575 cm^3
• 极化性: 28.032568 Å^3
• 极化表面积: 88.39 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: 0.49
• LOG S: -1.69
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 5