4-[6-(2-fluoro-5-methylphenyl)pyrimidin-4-yl]morpholine

• ChemBase编号: 794900
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: c1(cc(c2c(ccc(c2)C)F)ncn1)N1CCOCC1
• Canonical SMILES: Cc1ccc(c(c1)c1ncnc(c1)N1CCOCC1)F
• InChI: InChI=1S/C15H16FN3O/c1-11-2-3-13(16)12(8-11)14-9-15(18-10-17-14)19-4-6-20-7-5-19/h2-3,8-10H,4-7H2,1H3
• InChIKey: BAEGMYWEKDEWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-fluoro-5-methylphenyl)pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[6-(2-fluoro-5-methylphenyl)pyrimidin-4-yl]morpholine
• 别名: 4-[6-(2-fluoro-5-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): 3.2146227
• LogD (pH = 7.4): 3.2228298
• Log P: 3.2229354
• 摩尔折射率: 76.5607 cm^3
• 极化性: 29.370272 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: 2.48
• LOG S: -3.31
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2