diethyl({2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl})amine

• ChemBase编号: 744006
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(c2n(ccn2)CCN(CC)CC)c(nc[nH]1)C
• Canonical SMILES: CCN(CCn1ccnc1c1[nH]cnc1C)CC
• InChI: InChI=1S/C13H21N5/c1-4-17(5-2)8-9-18-7-6-14-13(18)12-11(3)15-10-16-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
• InChIKey: OHULMKFZOQDVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl})amine
• IUPAC传统名: diethyl({2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl})amine
• 别名: N,N-diethyl-2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.19182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.173398
• LogD (pH = 7.4): -1.5493225
• Log P: 0.7683838
• 摩尔折射率: 83.9512 cm^3
• 极化性: 28.483627 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.48
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6