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

• ChemBase编号: 321283
• 分子式: C14H15N3O4S2
• 平均质量: 353.4166
• 单一同位素质量: 353.05039798
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cnccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1cccnc1
• InChI: InChI=1S/C14H15N3O4S2/c18-13(19)12-10-3-5-16-8-11(10)22-14(12)23(20,21)17-7-9-2-1-4-15-6-9/h1-2,4,6,16-17H,3,5,7-8H2,(H,18,19)
• InChIKey: PNIRTFFNUNPKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(pyridin-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(pyridin-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(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: 2.834821
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8930858
• LogD (pH = 7.4): -1.9234115
• Log P: -1.8482816
• 摩尔折射率: 85.4319 cm^3
• 极化性: 33.533237 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: -0.35
• LOG S: -0.18
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 4