3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase编号: 123710
• 分子式: C10H9ClN2O2S
• 平均质量: 256.70866
• 单一同位素质量: 256.00732622
• SMILES: c1(c(c2c(s1)nc(c(c2C)Cl)C)N)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1N)c(C)c(c(n2)C)Cl
• InChI: InChI=1S/C10H9ClN2O2S/c1-3-5-7(12)8(10(14)15)16-9(5)13-4(2)6(3)11/h12H2,1-2H3,(H,14,15)
• InChIKey: FMNLCPZUXXRGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC传统名: 3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
• 别名: 3-amino-5-chloro-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid

登记号

• PubChem SID: 162218063
• PubChem CID: 43839718

理论计算性质

• Acid pKa: 4.096936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4422863
• LogD (pH = 7.4): -0.24189462
• Log P: 2.8589928
• 摩尔折射率: 63.372 cm^3
• 极化性: 23.920351 Å^3
• 极化表面积: 76.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true