4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-6-(propan-2-yl)pyrimidine

• ChemBase编号: 320813
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C(C)C)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C20H21FN4O/c1-12(2)17-10-19(23-13(3)22-17)25-8-7-18-16(11-25)20(24-26-18)14-5-4-6-15(21)9-14/h4-6,9-10,12H,7-8,11H2,1-3H3
• InChIKey: WXJKROIJCXOPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-isopropyl-2-methylpyrimidine
• 别名: 3-(3-fluorophenyl)-5-(6-isopropyl-2-methylpyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7064323
• LogD (pH = 7.4): 4.7875257
• Log P: 4.8562183
• 摩尔折射率: 100.2144 cm^3
• 极化性: 37.778625 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.41
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3