2-ethyl-4-{1-[2-(2-fluorophenoxy)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 516501
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c1(n(ccn1)CCOc1c(F)cccc1)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1nccn1CCOc1ccccc1F
• InChI: InChI=1S/C17H17FN4O/c1-2-16-19-8-7-14(21-16)17-20-9-10-22(17)11-12-23-15-6-4-3-5-13(15)18/h3-10H,2,11-12H2,1H3
• InChIKey: APVSKVMQYWBUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{1-[2-(2-fluorophenoxy)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{1-[2-(2-fluorophenoxy)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-ethyl-4-{1-[2-(2-fluorophenoxy)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4655316
• LogD (pH = 7.4): 3.4673994
• Log P: 3.4674232
• 摩尔折射率: 95.3233 cm^3
• 极化性: 32.767193 Å^3

Provided by Chembridge

• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.88