6-amino-1-(4-fluorophenyl)-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 124805
• 分子式: C10H7FN4O3
• 平均质量: 250.1859832
• 单一同位素质量: 250.05021832
• SMILES: n1(c(c(c(=O)[nH]c1=O)N=O)N)c1ccc(cc1)F
• Canonical SMILES: O=Nc1c(=O)[nH]c(=O)n(c1N)c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN4O3/c11-5-1-3-6(4-2-5)15-8(12)7(14-18)9(16)13-10(15)17/h1-4H,12H2,(H,13,16,17)
• InChIKey: DDAVTPYNRLKORQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-(4-fluorophenyl)-5-nitroso-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-(4-fluorophenyl)-5-nitroso-3H-pyrimidine-2,4-dione
• 别名: 6-amino-1-(4-fluorophenyl)-5-nitrosopyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162219158
• PubChem CID: 52897326

理论计算性质

• Acid pKa: 8.316523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36775097
• LogD (pH = 7.4): 0.319325
• Log P: 0.36840555
• 摩尔折射率: 67.3417 cm^3
• 极化性: 21.235054 Å^3
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true