5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 646909
• 分子式: C13H17FN6O3
• 平均质量: 324.3108832
• 单一同位素质量: 324.13461665
• SMILES: n1c(c(cnc1NCc1nc(no1)COC)F)N1CCOCC1
• Canonical SMILES: COCc1noc(n1)CNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C13H17FN6O3/c1-21-8-10-17-11(23-19-10)7-16-13-15-6-9(14)12(18-13)20-2-4-22-5-3-20/h6H,2-5,7-8H2,1H3,(H,15,16,18)
• InChIKey: LCNRYSRLKMABHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.493637
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7219411
• LogD (pH = 7.4): 0.8593951
• Log P: 0.86149585
• 摩尔折射率: 82.5286 cm^3
• 极化性: 29.003237 Å^3
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.73
• 极化表面积: 98.43 Å^2
• 可自由旋转的化学键: 6