2-{[(4-chlorophenyl)methyl]sulfanyl}-4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidine

• ChemBase编号: 82638
• 分子式: C20H13Cl3N4S
• 平均质量: 447.76802
• 单一同位素质量: 445.99265048
• SMILES: n1(c2ccc(cc2)c2nc(ncc2)SCc2ccc(cc2)Cl)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CSc1nccc(n1)c1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C20H13Cl3N4S/c21-15-5-1-13(2-6-15)11-28-20-24-10-9-17(26-20)14-3-7-16(8-4-14)27-12-25-18(22)19(27)23/h1-10,12H,11H2
• InChIKey: LUWOLEUZQAFMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-chlorophenyl)methyl]sulfanyl}-4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidine
• IUPAC传统名: 2-{[(4-chlorophenyl)methyl]sulfanyl}-4-[4-(4,5-dichloroimidazol-1-yl)phenyl]pyrimidine
• 别名: 2-[(4-chlorobenzyl)thio]-4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidine

登记号

• MDL号: MFCD00111533
• PubChem SID: 162069757
• PubChem CID: 2778872

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.754165
• LogD (pH = 7.4): 5.7553844
• Log P: 5.7554
• 摩尔折射率: 128.2784 cm^3
• 极化性: 46.81364 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false