5-{4-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]phenyl}pyrimidine

• ChemBase编号: 777242
• 分子式: C25H19N5
• 平均质量: 389.45186
• 单一同位素质量: 389.16404563
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(c2cncnc2)cc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc(cc1)c1cncnc1)Cc1cccnc1
• InChI: InChI=1S/C25H19N5/c1-2-6-21(7-3-1)24-25(30(18-29-24)16-19-5-4-12-26-13-19)22-10-8-20(9-11-22)23-14-27-17-28-15-23/h1-15,17-18H,16H2
• InChIKey: HQPXKDLSCCGDKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5125976
• LogD (pH = 7.4): 3.9025047
• Log P: 3.9092698
• 摩尔折射率: 117.9436 cm^3
• 极化性: 48.893414 Å^3
• 极化表面积: 56.49 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: 4.21
• LOG S: -4.33
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5