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

• ChemBase编号: 452144
• 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)NCc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H17N3O4S2/c1-9-2-5-17-10(6-9)7-18-24(21,22)15-13(14(19)20)11-3-4-16-8-12(11)23-15/h2,5-6,16,18H,3-4,7-8H2,1H3,(H,19,20)
• InChIKey: NVWMILGEYLQDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methylpyridin-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(4-methylpyridin-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(4-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: 2.8355024
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3184657
• LogD (pH = 7.4): -1.3319622
• Log P: -1.2624563
• 摩尔折射率: 89.9509 cm^3
• 极化性: 35.28516 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