N,N-dimethyl-3-({2-[(3-methylpyridin-2-yl)amino]ethyl}sulfamoyl)benzamide

• ChemBase编号: 432271
• 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)NCCNc1ncccc1C
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCCNc1ncccc1C)C
• InChI: InChI=1S/C17H22N4O3S/c1-13-6-5-9-18-16(13)19-10-11-20-25(23,24)15-8-4-7-14(12-15)17(22)21(2)3/h4-9,12,20H,10-11H2,1-3H3,(H,18,19)
• InChIKey: ZRRIIDYWKVZMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({2-[(3-methylpyridin-2-yl)amino]ethyl}sulfamoyl)benzamide
• IUPAC传统名: N,N-dimethyl-3-({2-[(3-methylpyridin-2-yl)amino]ethyl}sulfamoyl)benzamide
• 别名: N,N-dimethyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.878999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.012917731
• LogD (pH = 7.4): 1.0940053
• Log P: 1.2656505
• 摩尔折射率: 99.465 cm^3
• 极化性: 37.428116 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.61
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6