5-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 344661
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)NCC)c1cc(c(cc1)F)F
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H19F2N5O/c1-2-22-19-23-8-12(9-24-19)10-26-6-5-17-14(11-26)18(25-27-17)13-3-4-15(20)16(21)7-13/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,22,23,24)
• InChIKey: WMPZPIBYKPBBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-ethylpyrimidin-2-amine
• 别名: 5-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3642263
• LogD (pH = 7.4): 2.5499768
• Log P: 2.6381905
• 摩尔折射率: 100.7025 cm^3
• 极化性: 37.313347 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.06
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5