5-chloro-2-(2,6-dichloropyridin-4-yl)-6-methylpyrimidin-4-ol

• ChemBase编号: 84451
• 分子式: C10H6Cl3N3O
• 平均质量: 290.53314
• 单一同位素质量: 288.95764487
• SMILES: n1c(nc(c(c1O)Cl)C)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1nc(C)c(c(n1)O)Cl
• InChI: InChI=1S/C10H6Cl3N3O/c1-4-8(13)10(17)16-9(14-4)5-2-6(11)15-7(12)3-5/h2-3H,1H3,(H,14,16,17)
• InChIKey: DNIKZOUYQNGUGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(2,6-dichloropyridin-4-yl)-6-methylpyrimidin-4-ol
• IUPAC传统名: 5-chloro-2-(2,6-dichloropyridin-4-yl)-6-methylpyrimidin-4-ol
• 别名: 5-chloro-2-(2,6-dichloro-4-pyridyl)-6-methylpyrimidin-4-ol

登记号

• MDL号: MFCD00207378
• PubChem SID: 162071567
• PubChem CID: 2782102

理论计算性质

• Acid pKa: 11.453464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.991306
• LogD (pH = 7.4): 3.991274
• Log P: 3.9913116
• 摩尔折射率: 79.3994 cm^3
• 极化性: 26.203833 Å^3
• 极化表面积: 58.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true