2-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 590341
• 分子式: C13H16N4O4S2
• 平均质量: 356.42054
• 单一同位素质量: 356.06129701
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1n(ccn1)C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1nccn1C
• InChI: InChI=1S/C13H16N4O4S2/c1-17-5-4-15-10(17)7-16-23(20,21)13-11(12(18)19)8-2-3-14-6-9(8)22-13/h4-5,14,16H,2-3,6-7H2,1H3,(H,18,19)
• InChIKey: VNHVVZKHLGEHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(1-methylimidazol-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.839198
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9183402
• LogD (pH = 7.4): -2.4836857
• Log P: -2.4482136
• 摩尔折射率: 84.7673 cm^3
• 极化性: 33.06941 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.84
• LOG S: -1.08
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 4