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

• ChemBase编号: 609553
• 分子式: C14H18N4O4S2
• 平均质量: 370.44712
• 单一同位素质量: 370.07694708
• SMILES: c1(S(=O)(=O)N(Cc2n(ccn2)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C14H18N4O4S2/c1-17-6-5-16-11(17)8-18(2)24(21,22)14-12(13(19)20)9-3-4-15-7-10(9)23-14/h5-6,15H,3-4,7-8H2,1-2H3,(H,19,20)
• InChIKey: XOJPTOSENJGAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(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-{methyl[(1-methylimidazol-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({methyl[(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: 2.8387132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6915836
• LogD (pH = 7.4): -2.2474308
• Log P: -2.2192187
• 摩尔折射率: 89.664 cm^3
• 极化性: 34.88985 Å^3
• 极化表面积: 104.53 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: 2
• Log P: -0.14
• LOG S: -1.78
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4