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

• ChemBase编号: 580389
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c12c(noc2CCN(c2c(C(C)C)cncn2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ncncc1C(C)C
• InChI: InChI=1S/C19H19FN4O/c1-12(2)15-9-21-11-22-19(15)24-7-6-17-16(10-24)18(23-25-17)13-4-3-5-14(20)8-13/h3-5,8-9,11-12H,6-7,10H2,1-2H3
• InChIKey: AQZKXNPABWTLDC-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-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-5-isopropylpyrimidine
• 别名: 3-(3-fluorophenyl)-5-(5-isopropylpyrimidin-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): 3.8739862
• LogD (pH = 7.4): 3.9914875
• Log P: 3.9932303
• 摩尔折射率: 95.9879 cm^3
• 极化性: 36.016384 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: 2.81
• LOG S: -4.07
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3