4-{[5-(2,4-dimethoxy-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidine

• ChemBase编号: 470516
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncncc1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(C)c(OC)ccc1c1n(cnc1c1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C23H22N4O2/c1-16-20(28-2)10-9-19(23(16)29-3)22-21(17-7-5-4-6-8-17)26-15-27(22)13-18-11-12-24-14-25-18/h4-12,14-15H,13H2,1-3H3
• InChIKey: AYZMPUAEGOXDHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5950632
• LogD (pH = 7.4): 3.7566495
• Log P: 3.7592676
• 摩尔折射率: 112.4097 cm^3
• 极化性: 45.458694 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.51
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6