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

• ChemBase编号: 495097
• 分子式: C14H23N3O4S2
• 平均质量: 361.48012
• 单一同位素质量: 361.11299823
• SMILES: c1(S(=O)(=O)N(CCCN(C)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CN(CCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C)C
• InChI: InChI=1S/C14H23N3O4S2/c1-16(2)7-4-8-17(3)23(20,21)14-12(13(18)19)10-5-6-15-9-11(10)22-14/h15H,4-9H2,1-3H3,(H,18,19)
• InChIKey: ZWZVVQGZSQYJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8390255
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6766295
• LogD (pH = 7.4): -2.9434311
• Log P: -2.4406161
• 摩尔折射率: 90.7574 cm^3
• 极化性: 35.54807 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.26
• LOG S: -2.06
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6