1-carbamimidamido-N-methylmethanimidamide

• ChemBase编号: 173386
• 分子式: C3H9N5
• 平均质量: 115.13706
• 单一同位素质量: 115.08579531
• SMILES: N(C(=N)NC(=N)N)C
• Canonical SMILES: CNC(=N)NC(=N)N
• InChI: InChI=1S/C3H9N5/c1-7-3(6)8-2(4)5/h1H3,(H6,4,5,6,7,8)
• InChIKey: JLPWQEHTPOFCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-carbamimidamido-N-methylmethanimidamide
• IUPAC传统名: 1-carbamimidamido-N-methylmethanimidamide
• 别名: N-Methylimidodicarbonimidic Diamide Hemisulfate Monohydrate; N-Methyl-N'-guanylguanidine Hemisulfate Monohydrate; 1-Methyl Biguanide Hemisulfate Monohydrate

登记号

• PubChem SID: 164229296
• PubChem CID: 15486

理论计算性质

• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -6.009128
• LogD (pH = 7.4): -5.864122
• Log P: -1.1804054
• 摩尔折射率: 51.348 cm^3
• 极化性: 11.1732645 Å^3
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White to Off-White Solid
• 熔点: 141-144°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M294050

N-Demethylated analog of Metformin (M258815) with stimulatory effects on the intracellular portion of human insulin receptor (IPβIRK).

参考文献

• Stith, B.J. et al.: Biochem. Pharmacol., 55, 533 (1998)