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

• ChemBase编号: 701018
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(nc(c2c(ccc(c2)F)OC)cc(n1)CC)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cc(F)ccc1OC)N1CCOCC1
• InChI: InChI=1S/C17H20FN3O2/c1-3-13-11-15(14-10-12(18)4-5-16(14)22-2)20-17(19-13)21-6-8-23-9-7-21/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: MFIBXQAVCHLLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-6-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[4-ethyl-6-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]morpholine
• 别名: 4-[4-ethyl-6-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4613822
• LogD (pH = 7.4): 3.4679923
• Log P: 3.4680772
• 摩尔折射率: 86.8336 cm^3
• 极化性: 33.737633 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.24
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4