N-[2-(dimethylsulfamoyl)ethyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 631077
• 分子式: C12H19N3O3S
• 平均质量: 285.36256
• 单一同位素质量: 285.11471248
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(c(nc1)C)C
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H19N3O3S/c1-9-7-11(8-14-10(9)2)12(16)13-5-6-19(17,18)15(3)4/h7-8H,5-6H2,1-4H3,(H,13,16)
• InChIKey: DKCJRMXRNJWXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-5,6-dimethylpyridine-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.218023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70977813
• LogD (pH = 7.4): -0.6336221
• Log P: -0.6325518
• 摩尔折射率: 73.524 cm^3
• 极化性: 28.53518 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.0
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4