2-[(6-ethylpyrimidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 681206
• 分子式: C10H18N4O2S
• 平均质量: 258.34052
• 单一同位素质量: 258.11504684
• SMILES: S(=O)(=O)(N(C)C)CCNc1ncnc(c1)CC
• Canonical SMILES: CCc1ncnc(c1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C10H18N4O2S/c1-4-9-7-10(13-8-12-9)11-5-6-17(15,16)14(2)3/h7-8H,4-6H2,1-3H3,(H,11,12,13)
• InChIKey: OACNVVFIWFTOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-ethylpyrimidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[(6-ethylpyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
• 别名: 2-[(6-ethylpyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.695274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69220173
• LogD (pH = 7.4): -0.17174464
• Log P: -0.15835598
• 摩尔折射率: 68.4631 cm^3
• 极化性: 26.009752 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.14
• LOG S: -2.06
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5