4-ethyl-6-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine

• ChemBase编号: 714491
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCc1ncnc(c1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O/c1-2-14-9-17(24-11-23-14)26-8-7-16-15(10-26)18(25-27-16)12-3-5-13(6-4-12)19(20,21)22/h3-6,9,11H,2,7-8,10H2,1H3
• InChIKey: CERHURDCBLBREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidine
• 别名: 5-(6-ethylpyrimidin-4-yl)-3-[4-(trifluoromethyl)phenyl]-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): 3.8774886
• LogD (pH = 7.4): 4.305674
• Log P: 4.315274
• 摩尔折射率: 96.7728 cm^3
• 极化性: 35.53734 Å^3
• 极化表面积: 55.05 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: 3.41
• LOG S: -4.84
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3