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

• ChemBase编号: 411165
• 分子式: C13H19N3O5S2
• 平均质量: 361.43706
• 单一同位素质量: 361.07661272
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C13H19N3O5S2/c1-7(11(17)14-2)5-16-23(20,21)13-10(12(18)19)8-3-4-15-6-9(8)22-13/h7,15-16H,3-6H2,1-2H3,(H,14,17)(H,18,19)
• InChIKey: BDDTUXZOSNNMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-methyl-2-(methylcarbamoyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-methyl-2-(methylcarbamoyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[2-methyl-3-(methylamino)-3-oxopropyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8395095
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.6585763
• LogD (pH = 7.4): -2.7590458
• Log P: -2.6592793
• 摩尔折射率: 85.0536 cm^3
• 极化性: 33.503376 Å^3
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.25
• LOG S: -2.08
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 5