5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

• ChemBase编号: 649798
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)c1cncnc1)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1Cn1cnc(c1c1cncnc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c1-29-22-11-19-9-5-8-18(19)10-20(22)14-28-16-27-23(17-6-3-2-4-7-17)24(28)21-12-25-15-26-13-21/h2-4,6-7,10-13,15-16H,5,8-9,14H2,1H3
• InChIKey: YINHFBZFJKNNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 5-{3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-phenylimidazol-4-yl}pyrimidine
• 别名: 5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-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): 4.2067
• LogD (pH = 7.4): 4.327887
• Log P: 4.329731
• 摩尔折射率: 114.3087 cm^3
• 极化性: 45.857986 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: 5.08
• LOG S: -6.33
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5