2-[2-chloro-6-(4-chlorophenoxy)pyridin-4-yl]-6-methylpyrimidin-4-ol

• ChemBase编号: 86688
• 分子式: C16H11Cl2N3O2
• 平均质量: 348.18344
• 单一同位素质量: 347.02283197
• SMILES: n1c(nc(cc1O)C)c1cc(nc(c1)Oc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1nc(Oc2ccc(cc2)Cl)cc(c1)c1nc(C)cc(n1)O
• InChI: InChI=1S/C16H11Cl2N3O2/c1-9-6-14(22)21-16(19-9)10-7-13(18)20-15(8-10)23-12-4-2-11(17)3-5-12/h2-8H,1H3,(H,19,21,22)
• InChIKey: MQVCZVWEGRKTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-6-(4-chlorophenoxy)pyridin-4-yl]-6-methylpyrimidin-4-ol
• IUPAC传统名: 2-[2-chloro-6-(4-chlorophenoxy)pyridin-4-yl]-6-methylpyrimidin-4-ol
• 别名: 2-[2-chloro-6-(4-chlorophenoxy)-4-pyridyl]-6-methylpyrimidin-4-ol

登记号

• MDL号: MFCD00221289
• PubChem SID: 162073804
• PubChem CID: 2799883

理论计算性质

• Acid pKa: 13.265183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.215574
• LogD (pH = 7.4): 5.2155895
• Log P: 5.2155905
• 摩尔折射率: 100.0876 cm^3
• 极化性: 34.4492 Å^3
• 极化表面积: 68.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false