N-[2-(diethylamino)ethyl]-1H-imidazole-1-carboxamide

• ChemBase编号: 280956
• 分子式: C10H18N4O
• 平均质量: 210.27612
• 单一同位素质量: 210.14806122
• SMILES: n1(C(=O)NCCN(CC)CC)cncc1
• Canonical SMILES: CCN(CCNC(=O)n1cncc1)CC
• InChI: InChI=1S/C10H18N4O/c1-3-13(4-2)7-6-12-10(15)14-8-5-11-9-14/h5,8-9H,3-4,6-7H2,1-2H3,(H,12,15)
• InChIKey: IUTVTBCNSFPILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1H-imidazole-1-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]imidazole-1-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1H-imidazole-1-carboxamide

登记号

• MDL号: MFCD11099696
• PubChem SID: 180666487
• PubChem CID: 39871197

理论计算性质

• Acid pKa: 15.305501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.424095
• LogD (pH = 7.4): -1.8492177
• Log P: -0.20302413
• 摩尔折射率: 59.3728 cm^3
• 极化性: 22.748781 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.105

产品相关信息

• 纯度: 95%