N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-1-carboxamide

• ChemBase编号: 280960
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: n1(C(=O)NC(CCCN(CC)CC)C)cncc1
• Canonical SMILES: CCN(CCCC(NC(=O)n1cncc1)C)CC
• InChI: InChI=1S/C13H24N4O/c1-4-16(5-2)9-6-7-12(3)15-13(18)17-10-8-14-11-17/h8,10-12H,4-7,9H2,1-3H3,(H,15,18)
• InChIKey: UYJPKIPLLGOTBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-1-carboxamide
• IUPAC传统名: N-[5-(diethylamino)pentan-2-yl]imidazole-1-carboxamide
• 别名: N-[4-(diethylamino)-1-methylbutyl]-1H-imidazole-1-carboxamide

登记号

• MDL号: MFCD11099701
• PubChem SID: 180666491
• PubChem CID: 43327960

理论计算性质

• Acid pKa: 15.429454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6717296
• LogD (pH = 7.4): -1.7801242
• Log P: 0.7908733
• 摩尔折射率: 73.3016 cm^3
• 极化性: 28.267273 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.206

产品相关信息

• 纯度: 95%