7-fluoro-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}quinazolin-4-amine

• ChemBase编号: 622672
• 分子式: C13H12FN5O2
• 平均质量: 289.2650832
• 单一同位素质量: 289.09750287
• SMILES: c1(nonc1C)OCCNc1c2c(ncn1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCCOc1nonc1C
• InChI: InChI=1S/C13H12FN5O2/c1-8-13(19-21-18-8)20-5-4-15-12-10-3-2-9(14)6-11(10)16-7-17-12/h2-3,6-7H,4-5H2,1H3,(H,15,16,17)
• InChIKey: FLPGLQRLUDWZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}quinazolin-4-amine
• IUPAC传统名: 7-fluoro-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}quinazolin-4-amine
• 别名: 7-fluoro-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 18.750914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5596772
• LogD (pH = 7.4): 1.5932766
• Log P: 1.5937227
• 摩尔折射率: 75.352 cm^3
• 极化性: 27.75221 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.76
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5