2-[methyl(pyridin-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 536352
• 分子式: C15H17N3O4S2
• 平均质量: 367.44318
• 单一同位素质量: 367.06604804
• SMILES: c1(S(=O)(=O)N(Cc2cnccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C15H17N3O4S2/c1-18(9-10-3-2-5-16-7-10)24(21,22)15-13(14(19)20)11-4-6-17-8-12(11)23-15/h2-3,5,7,17H,4,6,8-9H2,1H3,(H,19,20)
• InChIKey: RWASAYIIZUGXHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8343256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6691161
• LogD (pH = 7.4): -1.6873621
• Log P: -1.6241175
• 摩尔折射率: 90.3286 cm^3
• 极化性: 35.3582 Å^3
• 极化表面积: 99.6 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: 0.13
• LOG S: -0.69
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4