N-{[2-(diethylamino)pyridin-3-yl]methyl}thiophene-3-sulfonamide

• ChemBase编号: 564214
• 分子式: C14H19N3O2S2
• 平均质量: 325.44956
• 单一同位素质量: 325.09186886
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNS(=O)(=O)c1cscc1)CC
• InChI: InChI=1S/C14H19N3O2S2/c1-3-17(4-2)14-12(6-5-8-15-14)10-16-21(18,19)13-7-9-20-11-13/h5-9,11,16H,3-4,10H2,1-2H3
• InChIKey: ZNCBOSWGFHZPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}thiophene-3-sulfonamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}thiophene-3-sulfonamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.54276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8085203
• LogD (pH = 7.4): 2.4791582
• Log P: 2.5063126
• 摩尔折射率: 86.9134 cm^3
• 极化性: 33.344315 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.88
• LOG S: -3.39
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3