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

• ChemBase编号: 649562
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c2n(ccn2)CCN2CCOCC2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)c1nccn1CCN1CCOCC1
• InChI: InChI=1S/C15H23N5O/c1-3-13-17-12(2)14(18-13)15-16-4-5-20(15)7-6-19-8-10-21-11-9-19/h4-5H,3,6-11H2,1-2H3,(H,17,18)
• InChIKey: PSUMFAGJOHIDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}morpholine
• 别名: 2'-ethyl-5'-methyl-1-(2-morpholin-4-ylethyl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.5414915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3742578
• LogD (pH = 7.4): 0.50440013
• Log P: 0.659868
• 摩尔折射率: 92.5961 cm^3
• 极化性: 32.045662 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.81
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5