4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-{[(2,6-dichlorophenyl)methyl]sulfanyl}pyrimidine

• ChemBase编号: 82633
• 分子式: C20H12Cl4N4S
• 平均质量: 482.21308
• 单一同位素质量: 479.95367812
• SMILES: n1(c2ccc(cc2)c2nc(ncc2)SCc2c(cccc2Cl)Cl)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1c(Cl)ncn1c1ccc(cc1)c1ccnc(n1)SCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C20H12Cl4N4S/c21-15-2-1-3-16(22)14(15)10-29-20-25-9-8-17(27-20)12-4-6-13(7-5-12)28-11-26-18(23)19(28)24/h1-9,11H,10H2
• InChIKey: SZVKJXSKRKNXRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-{[(2,6-dichlorophenyl)methyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-[4-(4,5-dichloroimidazol-1-yl)phenyl]-2-{[(2,6-dichlorophenyl)methyl]sulfanyl}pyrimidine
• 别名: 2-[(2,6-dichlorobenzyl)thio]-4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidine

登记号

• MDL号: MFCD00111731
• PubChem SID: 162069752
• PubChem CID: 2778866

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2721663
• LogD (pH = 7.4): 6.2733846
• Log P: 6.2734
• 摩尔折射率: 133.0832 cm^3
• 极化性: 48.702854 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