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

• ChemBase编号: 619027
• 分子式: C13H21N3O4S2
• 平均质量: 347.45354
• 单一同位素质量: 347.09734817
• SMILES: c1(S(=O)(=O)N(CCN(C)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CN(CCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C)C
• InChI: InChI=1S/C13H21N3O4S2/c1-15(2)6-7-16(3)22(19,20)13-11(12(17)18)9-4-5-14-8-10(9)21-13/h14H,4-8H2,1-3H3,(H,17,18)
• InChIKey: VAFVSBIROWHPKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8390057
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.048121
• LogD (pH = 7.4): -2.481488
• Log P: -2.417654
• 摩尔折射率: 85.892 cm^3
• 极化性: 33.722076 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.13
• LOG S: -1.84
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5