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

• ChemBase编号: 124802
• 分子式: C10H9FN4O2
• 平均质量: 236.2024632
• 单一同位素质量: 236.07095377
• SMILES: n1(c(c(c(=O)[nH]c1=O)N)N)c1ccc(cc1)F
• Canonical SMILES: Nc1n(c2ccc(cc2)F)c(=O)[nH]c(=O)c1N
• InChI: InChI=1S/C10H9FN4O2/c11-5-1-3-6(4-2-5)15-8(13)7(12)9(16)14-10(15)17/h1-4H,12-13H2,(H,14,16,17)
• InChIKey: SHAJZYJULWVCSW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219155
• PubChem CID: 19627905

理论计算性质

• Acid pKa: 8.660713
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21645674
• LogD (pH = 7.4): -0.23908396
• Log P: -0.21615915
• 摩尔折射率: 67.4209 cm^3
• 极化性: 21.215708 Å^3
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true