(E)-2-cyano-1-(2H3)methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

• ChemBase编号: 164762
• 分子式: C10H16N6S
• 平均质量: 252.33924
• 单一同位素质量: 252.11571554
• SMILES: c1(CSCCN/C(=N/C#N)/NC)c([nH]cn1)C
• Canonical SMILES: N#C/N=C(/NCCSCc1nc[nH]c1C)\NC
• InChI: InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
• InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-2-cyano-1-(^2H₃)methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
• IUPAC传统名: (E)-2-cyano-1-(^2H₃)methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
• 别名: N-Cyano-N’-methyl-d3-N’’-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]guanidine; SKF-9233-4-d3; Acibilin-d3; Acinil-d3; Cimal-d3; Cimetag-d3; Cimetum-d3; Edalened3; Peptol-d3; Tagamet-d3; Ulcedin-d3; Cimetidine-d3

登记号

• PubChem SID: 162258897
• PubChem CID: 45038682

理论计算性质

• Acid pKa: 13.3825
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.023358
• LogD (pH = 7.4): -0.21932887
• Log P: -0.109356105
• 摩尔折射率: 70.3171 cm^3
• 极化性: 25.88721 Å^3
• 极化表面积: 88.89 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: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 135-137°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C441652

Competitive histamine H2-receptor antagonist which inhibits gastric acid secretion and reduces pepsin output.

参考文献

• Brimblecombe, R.W., et al.: J. Int. Med. Res., 3, 86 (1975)