4-[5-fluoro-2-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]morpholine

• ChemBase编号: 449773
• 分子式: C15H15F2N3O
• 平均质量: 291.2959064
• 单一同位素质量: 291.11831856
• SMILES: n1c(c2c(c(ccc2)C)F)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1cccc(c1F)C
• InChI: InChI=1S/C15H15F2N3O/c1-10-3-2-4-11(13(10)17)14-18-9-12(16)15(19-14)20-5-7-21-8-6-20/h2-4,9H,5-8H2,1H3
• InChIKey: IPCTUPHFRVHAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-2-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[5-fluoro-2-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]morpholine
• 别名: 4-[5-fluoro-2-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7271097
• LogD (pH = 7.4): 3.7279873
• Log P: 3.7279985
• 摩尔折射率: 87.424 cm^3
• 极化性: 28.424393 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.96
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2