2-{[1-(pyrazin-2-yl)propan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 426389
• 分子式: C15H18N4O4S2
• 平均质量: 382.45782
• 单一同位素质量: 382.07694708
• SMILES: c1(S(=O)(=O)NC(Cc2nccnc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)Cc1cnccn1
• InChI: InChI=1S/C15H18N4O4S2/c1-9(6-10-7-17-4-5-18-10)19-25(22,23)15-13(14(20)21)11-2-3-16-8-12(11)24-15/h4-5,7,9,16,19H,2-3,6,8H2,1H3,(H,20,21)
• InChIKey: BHZDJGCGENHUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(pyrazin-2-yl)propan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[1-(pyrazin-2-yl)propan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(1-methyl-2-pyrazin-2-ylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8416116
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3091073
• LogD (pH = 7.4): -2.4098935
• Log P: -2.3098166
• 摩尔折射率: 91.871 cm^3
• 极化性: 36.343838 Å^3
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.59
• LOG S: -1.48
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 5