4-[2-(5-chloro-2-methoxypyridin-4-yl)-5-fluoropyrimidin-4-yl]morpholine

• ChemBase编号: 780497
• 分子式: C14H14ClFN4O2
• 平均质量: 324.7379632
• 单一同位素质量: 324.07893161
• SMILES: n1c(c2c(cnc(c2)OC)Cl)ncc(c1N1CCOCC1)F
• Canonical SMILES: COc1ncc(c(c1)c1ncc(c(n1)N1CCOCC1)F)Cl
• InChI: InChI=1S/C14H14ClFN4O2/c1-21-12-6-9(10(15)7-17-12)13-18-8-11(16)14(19-13)20-2-4-22-5-3-20/h6-8H,2-5H2,1H3
• InChIKey: MGFUJWRTXQGJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-chloro-2-methoxypyridin-4-yl)-5-fluoropyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[2-(5-chloro-2-methoxypyridin-4-yl)-5-fluoropyrimidin-4-yl]morpholine
• 别名: 4-[2-(5-chloro-2-methoxypyridin-4-yl)-5-fluoropyrimidin-4-yl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8408992
• LogD (pH = 7.4): 2.8419197
• Log P: 2.8419328
• 摩尔折射率: 91.591 cm^3
• 极化性: 30.58068 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.21
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 3