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

• ChemBase编号: 642165
• 分子式: C15H17N3O4S2
• 平均质量: 367.44318
• 单一同位素质量: 367.06604804
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H17N3O4S2/c1-9-3-2-4-10(18-9)7-17-24(21,22)15-13(14(19)20)11-5-6-16-8-12(11)23-15/h2-4,16-17H,5-8H2,1H3,(H,19,20)
• InChIKey: KJOYQAJFZIGUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-methylpyridin-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(6-methylpyridin-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(6-methylpyridin-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: 2.8349955
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6948917
• LogD (pH = 7.4): -1.7152965
• Log P: -1.6432761
• 摩尔折射率: 89.5012 cm^3
• 极化性: 35.28687 Å^3
• 极化表面积: 108.39 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: 0.11
• LOG S: -0.67
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 4