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

• ChemBase编号: 86690
• 分子式: C17H13Cl2N3O3
• 平均质量: 378.20942
• 单一同位素质量: 377.03339665
• SMILES: n1c(nc(cc1O)COC)c1cc(nc(c1)Oc1ccc(cc1)Cl)Cl
• Canonical SMILES: COCc1cc(O)nc(n1)c1cc(Cl)nc(c1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H13Cl2N3O3/c1-24-9-12-8-15(23)22-17(20-12)10-6-14(19)21-16(7-10)25-13-4-2-11(18)3-5-13/h2-8H,9H2,1H3,(H,20,22,23)
• InChIKey: CRMADLHIHKMRTO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00221290
• PubChem SID: 162073806
• PubChem CID: 2799886

理论计算性质

• Acid pKa: 12.424466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9860196
• LogD (pH = 7.4): 4.9860168
• Log P: 4.9860206
• 摩尔折射率: 106.541 cm^3
• 极化性: 37.077763 Å^3
• 极化表面积: 77.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true