{1-[(2-ethyl-1H-imidazol-1-yl)methyl]cyclopropyl}methanamine

• ChemBase编号: 307994
• 分子式: C10H17N3
• 平均质量: 179.26208
• 单一同位素质量: 179.14224756
• SMILES: n1(c(ncc1)CC)CC1(CC1)CN
• Canonical SMILES: NCC1(CC1)Cn1ccnc1CC
• InChI: InChI=1S/C10H17N3/c1-2-9-12-5-6-13(9)8-10(7-11)3-4-10/h5-6H,2-4,7-8,11H2,1H3
• InChIKey: NPTBUGNUIWFNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-ethyl-1H-imidazol-1-yl)methyl]cyclopropyl}methanamine
• IUPAC传统名: {1-[(2-ethylimidazol-1-yl)methyl]cyclopropyl}methanamine
• 别名: ({1-[(2-ethyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amine

登记号

• CAS号: 1015846-38-4
• MDL号: MFCD09971231

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.3396225
• LogD (pH = 7.4): -1.9939286
• Log P: 0.6729776
• 摩尔折射率: 52.7494 cm^3
• 极化性: 20.672071 Å^3
• 极化表面积: 43.84 Å^2