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

• ChemBase编号: 851545
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C)N)C1)c1c(F)cccc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C17H16FN5O/c1-10-8-15(21-17(19)20-10)23-7-6-14-12(9-23)16(22-24-14)11-4-2-3-5-13(11)18/h2-5,8H,6-7,9H2,1H3,(H2,19,20,21)
• InChIKey: GMIHELFLTBPQTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.015123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8958973
• LogD (pH = 7.4): 2.0549595
• Log P: 2.7294514
• 摩尔折射率: 91.035 cm^3
• 极化性: 33.493816 Å^3
• 极化表面积: 81.07 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: 1
• Log P: 2.53
• LOG S: -3.73
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 2