1-{2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 740760
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c12c(noc2CCN(c2nc(N3CC(CC3)O)ccn2)C1)c1cc(F)ccc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C20H20FN5O2/c21-14-3-1-2-13(10-14)19-16-12-26(9-6-17(16)28-24-19)20-22-7-4-18(23-20)25-8-5-15(27)11-25/h1-4,7,10,15,27H,5-6,8-9,11-12H2
• InChIKey: UGPOLGSYGWHCHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6695697
• LogD (pH = 7.4): 2.6900485
• Log P: 2.793151
• 摩尔折射率: 105.0306 cm^3
• 极化性: 38.995598 Å^3
• 极化表面积: 78.52 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.43
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3