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

• ChemBase编号: 749016
• 分子式: C23H18N6
• 平均质量: 378.42922
• 单一同位素质量: 378.15929461
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(c2cncnc2)cc1)Cc1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc(cc1)c1cncnc1)Cc1[nH]ccn1
• InChI: InChI=1S/C23H18N6/c1-2-4-18(5-3-1)22-23(29(16-28-22)14-21-26-10-11-27-21)19-8-6-17(7-9-19)20-12-24-15-25-13-20/h1-13,15-16H,14H2,(H,26,27)
• InChIKey: BZMXXYBYPNTOCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.22611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9775999
• LogD (pH = 7.4): 2.9834304
• Log P: 3.0816386
• 摩尔折射率: 112.3823 cm^3
• 极化性: 46.538437 Å^3
• 极化表面积: 72.28 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: 3.59
• LOG S: -5.03
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5