3-methyl-1-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)thiourea

• ChemBase编号: 6405
• 分子式: C9H16N4S2
• 平均质量: 244.38014
• 单一同位素质量: 244.08163853
• SMILES: S(Cc1nc[nH]c1C)CCNC(=S)NC
• Canonical SMILES: CNC(=S)NCCSCc1nc[nH]c1C
• InChI: InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)
• InChIKey: FPBPLBWLMYGIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)thiourea
• IUPAC传统名: metiamide; methiamide
• 别名: Methiamide; Metiamidum; Metiamida; Metiamide

登记号

• CAS号: 34839-70-8
• PubChem SID: 160969712
• PubChem CID: 1548992
• CHEMBL: 275446
• Chemspider ID: 1265996
• DrugBank ID: DB08805
• 维基百科标题: Metiamide

理论计算性质

JChem

• Acid pKa: 12.478477
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): -0.5725445
• LogD (pH = 7.4): 0.23148139
• Log P: 0.3414594
• 摩尔折射率: 70.3953 cm^3
• 极化性: 26.881952 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.5
• LOG S: -3.93
• 溶解度: 2.87e-02 g/l

详细说明

DrugBank - DB08805

• Drug Groups: experimental
• Description: Metiamide is a histamine H2-receptor antagonist developed from another H2 antagonist, burimamide. It was an intermediate compound in the development of the successful anti-ulcer drug cimetidine.
• Indication: Potential in the treatment and the management of acid-reflux disorders (GERD), peptic ulcer disease, heartburn, and acid indigestion.
• Pharmacology: Metiamide is a histamine H₂-receptor antagonist. It reduces basal and nocturnal gastric acid secretion and a reduction in gastric volume, acidity, and amount of gastric acid released in response to stimuli including food, caffeine, insulin, betazole, or pentagastrin. Metiamide inhibits many of the isoenzymes of the hepatic CYP450 enzyme system. Other actions of Metiamide include an increase in gastric bacterial flora such as nitrate-reducing organisms.
• External Links: Wikipedia