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

• ChemBase编号: 856159
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)OC)Cc1c(C)cccc1
• Canonical SMILES: COc1ncc(cn1)c1n(cnc1c1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C22H20N4O/c1-16-8-6-7-11-18(16)14-26-15-25-20(17-9-4-3-5-10-17)21(26)19-12-23-22(27-2)24-13-19/h3-13,15H,14H2,1-2H3
• InChIKey: KDPGPGAKKHXCGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3762965
• LogD (pH = 7.4): 4.5121384
• Log P: 4.514253
• 摩尔折射率: 106.4147 cm^3
• 极化性: 42.99727 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 4.37
• LOG S: -5.53
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5