2-ethyl-4-methyl-5-[1-(oxan-2-ylmethyl)-1H-imidazol-2-yl]-1H-imidazole

• ChemBase编号: 522483
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(c2n(ccn2)CC2OCCCC2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1CC1CCCCO1)C
• InChI: InChI=1S/C15H22N4O/c1-3-13-17-11(2)14(18-13)15-16-7-8-19(15)10-12-6-4-5-9-20-12/h7-8,12H,3-6,9-10H2,1-2H3,(H,17,18)
• InChIKey: HKHDKASCFVOSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-5-[1-(oxan-2-ylmethyl)-1H-imidazol-2-yl]-1H-imidazole
• IUPAC传统名: 2-ethyl-4-methyl-5-[1-(oxan-2-ylmethyl)imidazol-2-yl]-1H-imidazole
• 别名: 2'-ethyl-5'-methyl-1-(tetrahydro-2H-pyran-2-ylmethyl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.539701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9717549
• LogD (pH = 7.4): 1.6975482
• Log P: 1.7228817
• 摩尔折射率: 88.3582 cm^3
• 极化性: 30.518265 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.41
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4