N-cyano-N''-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine hydrochloride

• ChemBase编号: 798360
• 分子式: C10H17ClN6S
• 平均质量: 288.80018
• 单一同位素质量: 288.09239325
• SMILES: Cl.N(C(=NC)NC#N)CCSCc1nc[nH]c1C
• Canonical SMILES: N#CNC(=NC)NCCSCc1nc[nH]c1C.Cl
• InChI: InChI=1S/C10H16N6S.ClH/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);1H
• InChIKey: QJHCNBWLPSXHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyano-N''-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine hydrochloride
• IUPAC传统名: cimetidine hydrochloride
• 别名: 3-cyano-2-methyl-1-(2-((5-methyl-1h-imidazol-4-yl)methylsulfanyl)ethyl)guanidine hydrochloride

登记号

• CAS号: 70059-30-2

理论计算性质

• Acid pKa: 13.3825
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0659736
• LogD (pH = 7.4): -0.21997932
• 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

产品相关信息

• 纯度: 98%