5-{6-amino-5-cyano-4-[3-(2-hydroxyethoxy)phenyl]pyridin-2-yl}thiophene-3-carboxylic acid

• ChemBase编号: 855827
• 分子式: C19H15N3O4S
• 平均质量: 381.4051
• 单一同位素质量: 381.07832698
• SMILES: c1(cc(c2nc(c(c(c2)c2cc(OCCO)ccc2)C#N)N)sc1)C(=O)O
• Canonical SMILES: OCCOc1cccc(c1)c1cc(nc(c1C#N)N)c1scc(c1)C(=O)O
• InChI: InChI=1S/C19H15N3O4S/c20-9-15-14(11-2-1-3-13(6-11)26-5-4-23)8-16(22-18(15)21)17-7-12(10-27-17)19(24)25/h1-3,6-8,10,23H,4-5H2,(H2,21,22)(H,24,25)
• InChIKey: ZCFBWKTWUIGEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-amino-5-cyano-4-[3-(2-hydroxyethoxy)phenyl]pyridin-2-yl}thiophene-3-carboxylic acid
• IUPAC传统名: 5-{6-amino-5-cyano-4-[3-(2-hydroxyethoxy)phenyl]pyridin-2-yl}thiophene-3-carboxylic acid
• 别名: 5-{6-amino-5-cyano-4-[3-(2-hydroxyethoxy)phenyl]pyridin-2-yl}thiophene-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.551468
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.6933953
• LogD (pH = 7.4): -0.71785456
• Log P: 2.5076342
• 摩尔折射率: 101.4386 cm^3
• 极化性: 40.288387 Å^3
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.03
• LOG S: -4.83
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 6