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

• ChemBase编号: 255114
• 分子式: C9H6F3N3O2
• 平均质量: 245.1580496
• 单一同位素质量: 245.04121111
• SMILES: c12n(c(=O)[nH]c(=O)c1ccc(n2)C(F)(F)F)C
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1C)nc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O2/c1-15-6-4(7(16)14-8(15)17)2-3-5(13-6)9(10,11)12/h2-3H,1H3,(H,14,16,17)
• InChIKey: XMZKZQWDROKDEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971435
• PubChem SID: 164311024
• PubChem CID: 11195933

理论计算性质

• Acid pKa: 9.1612425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2514039
• LogD (pH = 7.4): 1.2441223
• Log P: 1.2514975
• 摩尔折射率: 50.6503 cm^3
• 极化性: 17.976616 Å^3
• 极化表面积: 62.3 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): 1.007

产品相关信息

• 纯度: 95%