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

• ChemBase编号: 499856
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)SCC)Cc1ncc[nH]1
• Canonical SMILES: CCSc1ncc(cn1)c1n(cnc1c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H18N6S/c1-2-26-19-22-10-15(11-23-19)18-17(14-6-4-3-5-7-14)24-13-25(18)12-16-20-8-9-21-16/h3-11,13H,2,12H2,1H3,(H,20,21)
• InChIKey: HDXBJEHCGAOXTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.225216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9790435
• LogD (pH = 7.4): 2.8983314
• Log P: 2.9944463
• 摩尔折射率: 104.7488 cm^3
• 极化性: 42.231907 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.54
• LOG S: -4.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6