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

• ChemBase编号: 819891
• 分子式: C13H21N3O4S2
• 平均质量: 347.45354
• 单一同位素质量: 347.09734817
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C13H21N3O4S2/c1-16(2)7-3-5-15-22(19,20)13-11(12(17)18)9-4-6-14-8-10(9)21-13/h14-15H,3-8H2,1-2H3,(H,17,18)
• InChIKey: GQJOXYVHFUNQDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.839509
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.902793
• LogD (pH = 7.4): -3.1798484
• Log P: -2.829059
• 摩尔折射率: 85.8607 cm^3
• 极化性: 33.7221 Å^3
• 极化表面积: 98.74 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: -0.27
• LOG S: -1.5
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6