3-{[2-(4,6-dimethylpyrimidin-2-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide

• ChemBase编号: 637376
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNS(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-10-13(2)20-16(19-12)8-9-18-25(23,24)15-7-5-6-14(11-15)17(22)21(3)4/h5-7,10-11,18H,8-9H2,1-4H3
• InChIKey: WBFMWSQRNMJWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4,6-dimethylpyrimidin-2-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[2-(4,6-dimethylpyrimidin-2-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide
• 别名: 3-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}sulfonyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.880912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98521656
• LogD (pH = 7.4): 0.98467505
• Log P: 0.98599374
• 摩尔折射率: 96.6544 cm^3
• 极化性: 37.16656 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.31
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5