5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methylquinoline

• ChemBase编号: 465468
• 分子式: C15H12FN3O
• 平均质量: 269.2736832
• 单一同位素质量: 269.09644024
• SMILES: n1c(c2c3c(nccc3)c(cc2)C)ncc(c1OC)F
• Canonical SMILES: COc1nc(ncc1F)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C15H12FN3O/c1-9-5-6-11(10-4-3-7-17-13(9)10)14-18-8-12(16)15(19-14)20-2/h3-8H,1-2H3
• InChIKey: YZRICISKOQLNNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methylquinoline
• IUPAC传统名: 5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methylquinoline
• 别名: 5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6096466
• LogD (pH = 7.4): 3.6290925
• Log P: 3.6293468
• 摩尔折射率: 84.089 cm^3
• 极化性: 29.366404 Å^3
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.35
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2