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

• ChemBase编号: 597447
• 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)NCc1ncccc1C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1ncccc1C
• InChI: InChI=1S/C15H17N3O4S2/c1-9-3-2-5-17-11(9)7-18-24(21,22)15-13(14(19)20)10-4-6-16-8-12(10)23-15/h2-3,5,16,18H,4,6-8H2,1H3,(H,19,20)
• InChIKey: AKVNXWBCZCEKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-methylpyridin-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(3-methylpyridin-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(3-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: 2.8327603
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2851954
• LogD (pH = 7.4): -1.3322726
• Log P: -1.2511468
• 摩尔折射率: 89.9509 cm^3
• 极化性: 35.286846 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