2-[(6-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrazin-2-yl)sulfanyl]acetic acid

• ChemBase编号: 387052
• 分子式: C13H13N3O2S2
• 平均质量: 307.39122
• 单一同位素质量: 307.04491867
• SMILES: N1(c2nc(SCC(=O)O)cnc2)Cc2c(scc2)CC1
• Canonical SMILES: OC(=O)CSc1cncc(n1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C13H13N3O2S2/c17-13(18)8-20-12-6-14-5-11(15-12)16-3-1-10-9(7-16)2-4-19-10/h2,4-6H,1,3,7-8H2,(H,17,18)
• InChIKey: XWBAURYRKQZKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrazin-2-yl)sulfanyl]acetic acid
• IUPAC传统名: [(6-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}pyrazin-2-yl)sulfanyl]acetic acid
• 别名: {[6-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-pyrazinyl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2640479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08681116
• LogD (pH = 7.4): -1.127175
• Log P: 2.3069694
• 摩尔折射率: 80.7134 cm^3
• 极化性: 29.965145 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.33
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4