2-ethyl-4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyrimidine

• ChemBase编号: 521588
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C)CC)C1)c1cc(F)ccc1
• Canonical SMILES: CCc1nc(cc(n1)C)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O/c1-3-17-21-12(2)9-18(22-17)24-8-7-16-15(11-24)19(23-25-16)13-5-4-6-14(20)10-13/h4-6,9-10H,3,7-8,11H2,1-2H3
• InChIKey: JLSHMIWQXINCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyrimidine
• IUPAC传统名: 2-ethyl-4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyrimidine
• 别名: 5-(2-ethyl-6-methylpyrimidin-4-yl)-3-(3-fluorophenyl)-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): 3.0219135
• LogD (pH = 7.4): 4.2226176
• Log P: 4.3195567
• 摩尔折射率: 95.6399 cm^3
• 极化性: 35.93962 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: 2.75
• LOG S: -4.02
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3