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

• ChemBase编号: 738742
• 分子式: C21H19N5S
• 平均质量: 373.47406
• 单一同位素质量: 373.13611663
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)SCC)Cc1cnccc1
• Canonical SMILES: CCSc1ncc(cn1)c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H19N5S/c1-2-27-21-23-12-18(13-24-21)20-19(17-8-4-3-5-9-17)25-15-26(20)14-16-7-6-10-22-11-16/h3-13,15H,2,14H2,1H3
• InChIKey: IZWAWYSJKNOXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]pyrimidine
• 别名: 2-(ethylthio)-5-[4-phenyl-1-(pyridin-3-ylmethyl)-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): 3.5241501
• LogD (pH = 7.4): 3.8173892
• Log P: 3.8220775
• 摩尔折射率: 110.3101 cm^3
• 极化性: 44.560932 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.37
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6