(4-methyl-1H-imidazol-5-yl)methanamine

• ChemBase编号: 310415
• 分子式: C5H9N3
• 平均质量: 111.14506
• 单一同位素质量: 111.0796473
• SMILES: c1(c(nc[nH]1)C)CN
• Canonical SMILES: Cc1nc[nH]c1CN
• InChI: InChI=1S/C5H9N3/c1-4-5(2-6)8-3-7-4/h3H,2,6H2,1H3,(H,7,8)
• InChIKey: XPOZILPQFAIBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-1H-imidazol-5-yl)methanamine
• IUPAC传统名: (5-methyl-3H-imidazol-4-yl)methanamine
• 别名: 1-(4-methyl-1H-imidazol-5-yl)methanamine

登记号

• CAS号: 66780-83-4
• MDL号: MFCD09751153

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -4.1967297
• LogD (pH = 7.4): -2.3926902
• Log P: -0.96808445
• 摩尔折射率: 31.9552 cm^3
• 极化性: 12.270509 Å^3
• 极化表面积: 54.7 Å^2