7-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 255130
• 分子式: C8H4F3N3O2
• 平均质量: 231.1314696
• 单一同位素质量: 231.02556104
• SMILES: c12[nH]c(=O)[nH]c(=O)c1ccc(n2)C(F)(F)F
• Canonical SMILES: O=c1[nH]c2nc(ccc2c(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C8H4F3N3O2/c9-8(10,11)4-2-1-3-5(12-4)13-7(16)14-6(3)15/h1-2H,(H2,12,13,14,15,16)
• InChIKey: CFHGKXKFXKJQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 7-(trifluoromethyl)-1H,3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD09971445
• PubChem SID: 164311040
• PubChem CID: 12158110

理论计算性质

• Acid pKa: 9.1936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0373445
• LogD (pH = 7.4): 2.0305855
• Log P: 2.0374315
• 摩尔折射率: 47.5344 cm^3
• 极化性: 16.215069 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.972

产品相关信息

• 纯度: 95%