2-(2-ethoxyphenyl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-imidazole

• ChemBase编号: 589285
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c2c(OCC)cccc2)n(ccn1)CCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: CCOc1ccccc1c1nccn1CCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H24N4O/c1-3-26-19-10-5-4-7-17(19)21-22-12-14-25(21)13-11-20-23-15(2)16-8-6-9-18(16)24-20/h4-5,7,10,12,14H,3,6,8-9,11,13H2,1-2H3
• InChIKey: SGVZJABOTWSOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxyphenyl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-imidazole
• IUPAC传统名: 2-(2-ethoxyphenyl)-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)imidazole
• 别名: 2-{2-[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]ethyl}-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3364904
• LogD (pH = 7.4): 3.782785
• Log P: 3.7942283
• 摩尔折射率: 112.7588 cm^3
• 极化性: 39.50961 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.63
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6