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

• ChemBase编号: 497638
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: c12c(noc2CCN(c2cc(C3CC3)ncn2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H17FN4O/c20-14-3-1-2-13(8-14)19-15-10-24(7-6-17(15)25-23-19)18-9-16(12-4-5-12)21-11-22-18/h1-3,8-9,11-12H,4-7,10H2
• InChIKey: ACGLTUGPKDMJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• 别名: 5-(6-cyclopropylpyrimidin-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): 3.3603795
• LogD (pH = 7.4): 3.6539435
• Log P: 3.6593876
• 摩尔折射率: 93.7878 cm^3
• 极化性: 35.290066 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: 2.52
• LOG S: -3.81
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3