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

• ChemBase编号: 481981
• 分子式: C22H19FN4
• 平均质量: 358.4114632
• 单一同位素质量: 358.15937485
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)CC)Cc1c(F)cccc1
• Canonical SMILES: CCc1ncc(cn1)c1n(cnc1c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C22H19FN4/c1-2-20-24-12-18(13-25-20)22-21(16-8-4-3-5-9-16)26-15-27(22)14-17-10-6-7-11-19(17)23/h3-13,15H,2,14H2,1H3
• InChIKey: JOKUVVREKOXTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{1-[(2-fluorophenyl)methyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{3-[(2-fluorophenyl)methyl]-5-phenylimidazol-4-yl}pyrimidine
• 别名: 2-ethyl-5-[1-(2-fluorobenzyl)-4-phenyl-1H-imidazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.563812
• LogD (pH = 7.4): 4.7008443
• Log P: 4.702951
• 摩尔折射率: 104.432 cm^3
• 极化性: 41.916985 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.36
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5