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

• ChemBase编号: 643448
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c12c(noc2CCN(c2c(c(ncn2)C)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C18H17FN4O/c1-11-12(2)20-10-21-18(11)23-7-6-16-15(9-23)17(22-24-16)13-4-3-5-14(19)8-13/h3-5,8,10H,6-7,9H2,1-2H3
• InChIKey: SAOMWHGEZOKFNH-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]-5,6-dimethylpyrimidine
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5,6-dimethylpyrimidine
• 别名: 5-(5,6-dimethylpyrimidin-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): 2.9453323
• LogD (pH = 7.4): 3.3830614
• Log P: 3.3930128
• 摩尔折射率: 91.4298 cm^3
• 极化性: 34.101517 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.61
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2