1-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-3,3-dimethylbutan-2-one

• ChemBase编号: 82636
• 分子式: C19H18Cl2N4OS
• 平均质量: 421.34342
• 单一同位素质量: 420.05783758
• SMILES: n1(c2ccc(cc2)c2nc(ncc2)SCC(=O)C(C)(C)C)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1c(Cl)ncn1c1ccc(cc1)c1ccnc(n1)SCC(=O)C(C)(C)C
• InChI: InChI=1S/C19H18Cl2N4OS/c1-19(2,3)15(26)10-27-18-22-9-8-14(24-18)12-4-6-13(7-5-12)25-11-23-16(20)17(25)21/h4-9,11H,10H2,1-3H3
• InChIKey: CYHFPJGTCWQYDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-3,3-dimethylbutan-2-one
• IUPAC传统名: 1-({4-[4-(4,5-dichloroimidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-3,3-dimethylbutan-2-one
• 别名: 1-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}thio)-3,3-dimethylbutan-2-one

登记号

• MDL号: MFCD00111488
• PubChem SID: 162069755
• PubChem CID: 2778869

理论计算性质

• Acid pKa: 17.731634
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1892996
• LogD (pH = 7.4): 5.190485
• Log P: 5.1905
• 摩尔折射率: 122.2975 cm^3
• 极化性: 44.64225 Å^3
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false