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

• ChemBase编号: 156477
• 分子式: C10H17ClN6S
• 平均质量: 288.80018
• 单一同位素质量: 288.09239325
• SMILES: Cc1c(nc[nH]1)CSCC/N=C(\NC)/NC#N.Cl
• Canonical SMILES: N#CN/C(=N/CCSCc1nc[nH]c1C)/NC.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: 3-cyano-1-methyl-2-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine hydrochloride
• IUPAC传统名: 3-cyano-1-methyl-2-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine hydrochloride
• 别名: Cimetidine hydrochloride

登记号

• CAS号: 70059-30-2
• EC号: 274-297-2
• MDL号: MFCD01724314
• Beilstein号: 5668216
• PubChem SID: 162250615
• PubChem CID: 50963

理论计算性质

• Acid pKa: 13.382496
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0659236
• LogD (pH = 7.4): -0.21997723
• Log P: -0.109356105
• 摩尔折射率: 70.3171 cm^3
• 极化性: 25.88739 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

安全信息

• RTECS编号: MF0035100
• 德国WGK号: 3

产品相关信息

• Pharmacopeia Traceability: traceable to PhEur C2175500; traceable to USP 1134073
• Empirical Formula (Hill Notation): C10H16N6S · HCl