N-ethyl-N-methyl-3-{[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 746279
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)C)ccc1)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCCc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C17H22N4O4S/c1-4-21(3)17(23)13-6-5-7-14(11-13)26(24,25)18-9-8-15-19-12(2)10-16(22)20-15/h5-7,10-11,18H,4,8-9H2,1-3H3,(H,19,20,22)
• InChIKey: BQYJTTXTFPURNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-3-{[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-ethyl-N-methyl-3-{[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-ethyl-N-methyl-3-({[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.156017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.088994995
• LogD (pH = 7.4): 0.082380794
• Log P: 0.089083545
• 摩尔折射率: 100.0421 cm^3
• 极化性: 37.884567 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.29
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 6