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

• ChemBase编号: 739162
• 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(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C13H19N3O5S2/c1-7(2)16-10(17)6-15-23(20,21)13-11(12(18)19)8-3-4-14-5-9(8)22-13/h7,14-15H,3-6H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: MWZBMGBOFXHYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(propan-2-yl)carbamoyl]methyl}sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(isopropylcarbamoyl)methylsulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[2-(isopropylamino)-2-oxoethyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 2.8394024
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.66519
• LogD (pH = 7.4): -2.7666545
• Log P: -2.665883
• 摩尔折射率: 84.9471 cm^3
• 极化性: 33.503372 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: -0.88
• LOG S: -2.39
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 5