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

• ChemBase编号: 529911
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: N1(C(c2c(nc(cc2)OC)OC)C(=O)O)Cc2c(scc2)CC1
• Canonical SMILES: COc1nc(OC)ccc1C(N1CCc2c(C1)ccs2)C(=O)O
• InChI: InChI=1S/C16H18N2O4S/c1-21-13-4-3-11(15(17-13)22-2)14(16(19)20)18-7-5-12-10(9-18)6-8-23-12/h3-4,6,8,14H,5,7,9H2,1-2H3,(H,19,20)
• InChIKey: NIAHSEPEMRTRCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4303025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28594044
• LogD (pH = 7.4): 0.056523636
• Log P: 0.2891681
• 摩尔折射率: 86.7496 cm^3
• 极化性: 33.2143 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.07
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5