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

• ChemBase编号: 798300
• 分子式: C10H16N6S
• 平均质量: 252.33924
• 单一同位素质量: 252.11571554
• SMILES: N(C(=NC#N)NCCSCc1nc[nH]c1C)C
• Canonical SMILES: N#CN=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: N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
• IUPAC传统名: N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
• 别名: 2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine

登记号

• CAS号: 51481-61-9

理论计算性质

• 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
• Acid pKa: 13.3825
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.023358

分子性质

产品相关信息

• 纯度: 97%