5-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 253682
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: n1(c(=O)n(cc(c1=O)Cc1c(=O)n(c(=O)n(c1)C)C)C)C
• Canonical SMILES: O=c1c(Cc2cn(C)c(=O)n(c2=O)C)cn(c(=O)n1C)C
• InChI: InChI=1S/C13H16N4O4/c1-14-6-8(10(18)16(3)12(14)20)5-9-7-15(2)13(21)17(4)11(9)19/h6-7H,5H2,1-4H3
• InChIKey: PWNPYFFECLSIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 5-[(1,3-dimethyl-2,4-dioxopyrimidin-5(1H,3H)-yl)methyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD09376385
• PubChem SID: 164309592
• PubChem CID: 12754594

理论计算性质

• Acid pKa: -6.2058797
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.370967
• LogD (pH = 7.4): -4.4754186
• Log P: -0.9330713
• 摩尔折射率: 73.8364 cm^3
• 极化性: 27.709253 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.163

产品相关信息

• 纯度: 95%