2-{[3-(dimethylcarbamoyl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 708802
• 分子式: C14H21N3O5S2
• 平均质量: 375.46364
• 单一同位素质量: 375.09226279
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H21N3O5S2/c1-17(2)11(18)4-3-6-16-24(21,22)14-12(13(19)20)9-5-7-15-8-10(9)23-14/h15-16H,3-8H2,1-2H3,(H,19,20)
• InChIKey: PGESRPGCPKTSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(dimethylcarbamoyl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[3-(dimethylcarbamoyl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[4-(dimethylamino)-4-oxobutyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.839532
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6892254
• LogD (pH = 7.4): -2.78961
• Log P: -2.6899297
• 摩尔折射率: 90.1308 cm^3
• 极化性: 35.322247 Å^3
• 极化表面积: 115.81 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: 6
• 质子供体: 3
• Log P: -1.07
• LOG S: -2.33
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 6