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

• ChemBase编号: 710325
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c12c(noc1CCN(C2)Cc1nc(ncc1)C(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H21FN4O/c1-13(2)20-22-8-6-16(23-20)11-25-9-7-18-17(12-25)19(24-26-18)14-4-3-5-15(21)10-14/h3-6,8,10,13H,7,9,11-12H2,1-2H3
• InChIKey: FBVDIJGIPKNJNF-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]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-isopropylpyrimidine
• 别名: 3-(3-fluorophenyl)-5-[(2-isopropylpyrimidin-4-yl)methyl]-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): 3.1287644
• LogD (pH = 7.4): 3.890478
• Log P: 3.9178023
• 摩尔折射率: 98.9013 cm^3
• 极化性: 38.24318 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.13
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4