3-{[(2-aminopyridin-3-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)-N-methylbenzamide

• ChemBase编号: 479136
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1c(nccc1)N)c1cc(C(=O)N(CCOC)C)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1cccnc1N)C
• InChI: InChI=1S/C17H22N4O4S/c1-21(9-10-25-2)17(22)13-5-3-7-15(11-13)26(23,24)20-12-14-6-4-8-19-16(14)18/h3-8,11,20H,9-10,12H2,1-2H3,(H2,18,19)
• InChIKey: YQYDIRQWBKYQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-aminopyridin-3-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)-N-methylbenzamide
• IUPAC传统名: 3-{[(2-aminopyridin-3-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)-N-methylbenzamide
• 别名: 3-({[(2-aminopyridin-3-yl)methyl]amino}sulfonyl)-N-(2-methoxyethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.867168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6299035
• LogD (pH = 7.4): 0.26894203
• Log P: 0.32630184
• 摩尔折射率: 100.4975 cm^3
• 极化性: 38.22148 Å^3
• 极化表面积: 114.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.07
• 极化表面积: 114.62 Å^2
• 可自由旋转的化学键: 7