2-{[5-(2-ethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 746599
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(n(cnc1c1ccccc1)Cc1[nH]c(=O)cc(n1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1n(cnc1c1ccccc1)Cc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H22N4O2/c1-3-29-19-12-8-7-11-18(19)23-22(17-9-5-4-6-10-17)24-15-27(23)14-20-25-16(2)13-21(28)26-20/h4-13,15H,3,14H2,1-2H3,(H,25,26,28)
• InChIKey: AHHFPBOMONQWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2-ethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{[5-(2-ethoxyphenyl)-4-phenylimidazol-1-yl]methyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[5-(2-ethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.075771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1210325
• LogD (pH = 7.4): 3.261822
• Log P: 3.2722085
• 摩尔折射率: 113.5089 cm^3
• 极化性: 45.46829 Å^3
• 极化表面积: 68.51 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: 2.4
• LOG S: -4.07
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6