2-(dimethylamino)-3-phenyl-3H-thieno[2,3-d]imidazole-5-carboxylic acid

• ChemBase编号: 255259
• 分子式: C14H13N3O2S
• 平均质量: 287.33692
• 单一同位素质量: 287.07284767
• SMILES: n1(c2c(nc1N(C)C)cc(s2)C(=O)O)c1ccccc1
• Canonical SMILES: CN(c1nc2c(n1c1ccccc1)sc(c2)C(=O)O)C
• InChI: InChI=1S/C14H13N3O2S/c1-16(2)14-15-10-8-11(13(18)19)20-12(10)17(14)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,18,19)
• InChIKey: CWLSHTBILLOJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-3-phenyl-3H-thieno[2,3-d]imidazole-5-carboxylic acid
• IUPAC传统名: 2-(dimethylamino)-3-phenylthieno[2,3-d]imidazole-5-carboxylic acid
• 别名: 2-(dimethylamino)-3-phenyl-3H-thieno[2,3-d]imidazole-5-carboxylic acid

登记号

• MDL号: MFCD09297518
• PubChem SID: 164311169
• PubChem CID: 17407269

理论计算性质

• Acid pKa: 2.8086562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2843693
• LogD (pH = 7.4): -0.063229255
• Log P: 2.0167186
• 摩尔折射率: 86.9346 cm^3
• 极化性: 30.081648 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.955

产品相关信息

• 纯度: 95%