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

• ChemBase编号: 266457
• 分子式: C5H4F3N3O2
• 平均质量: 195.0993696
• 单一同位素质量: 195.02556104
• SMILES: c1(c([nH]c(=O)[nH]c1=O)N)C(F)(F)F
• Canonical SMILES: Nc1[nH]c(=O)[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C5H4F3N3O2/c6-5(7,8)1-2(9)10-4(13)11-3(1)12/h(H4,9,10,11,12,13)
• InChIKey: FKDVQJRUQNEAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-5-(trifluoromethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-amino-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

登记号

• MDL号: MFCD15209674
• PubChem SID: 164322367
• PubChem CID: 47002705

理论计算性质

• Acid pKa: 7.457169
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6013572
• LogD (pH = 7.4): -0.86563164
• Log P: -0.59651273
• 摩尔折射率: 44.1949 cm^3
• 极化性: 12.508459 Å^3
• 极化表面积: 84.22 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): -0.261

产品相关信息

• 纯度: 95%