4-methoxy-2-[({5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl}sulfinyl)methyl]-3,5-dimethylpyridine

• ChemBase编号: 178142
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1c(nc2c(c1)[nH]c(n2)S(=O)Cc1c(c(c(cn1)C)OC)C)OC
• Canonical SMILES: COc1ccc2c(n1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)
• InChIKey: ZBFDAUIVDSSISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-[({5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl}sulfinyl)methyl]-3,5-dimethylpyridine; 4-methoxy-2-[({5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl}sulfinyl)methyl]-3,5-dimethylpyridine
• IUPAC传统名: 4-methoxy-2-[({5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl}sulfinyl)methyl]-3,5-dimethylpyridine; tenatoprazole
• 别名: Protop; TU-199; Ulsacare; Tenatoprazole; 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-imidazo[4,5-b]pyridine; 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-imidazo[4,5-b]pyridine; TU 199; Tenatoprazole

登记号

• CAS号: 113712-98-4; 113712-98-4
• PubChem SID: 164234052
• PubChem CID: 636411

理论计算性质

• Acid pKa: 8.820832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1058762
• LogD (pH = 7.4): 2.162608
• Log P: 2.1777563
• 摩尔折射率: 91.7715 cm^3
• 极化性: 35.823494 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Off-White to Light Pink Solid
• 熔点: >155°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under inert atmosphere

药理学性质

• 生物活性机理: H-K ATPase inhibitor

产品相关信息

• 应用领域: Antiulcer; Gastric secretion inhibitor

详细说明

Toronto Research Chemicals - T018250

A proton pump inhibitor for reduction and/or prevention of gastrointestinal disorders.

参考文献

• Richardson, P., et al.: Drugs, 56, 307 (1998)
• Uchiyama, K., et al.: J. Pharm. Pharmacol., 51, 457 (1998)
• Rohss, K., et al.: Dig. Dis. Sci., 47, 954 (1998)
• Galmiche, J., et al.: Aliment. Pharmacol. Ther., 19, 655 (1998)
• Jpn.J.Pharmacol. (64, Suppl. 1, 280P, 1994) Effects of TU-199, a novel H+,K+-ATPase inhibitor, on stimulated gastric acid secretions in rats and dogs.