5-{2,4-dioxo-1H,2H,3H,4H,5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-diazinane-2,4,6-trione

• ChemBase编号: 184618
• 分子式: C15H10N4O6
• 平均质量: 342.2631
• 单一同位素质量: 342.06003406
• SMILES: c12c([nH]c(=O)[nH]c1=O)Oc1c(C2C2C(=O)NC(=O)NC2=O)cccc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)C1c2ccccc2Oc2c1c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H10N4O6/c20-10-8(11(21)17-14(23)16-10)7-5-3-1-2-4-6(5)25-13-9(7)12(22)18-15(24)19-13/h1-4,7-8H,(H2,18,19,22,24)(H2,16,17,20,21,23)
• InChIKey: TYOASCKTVMEBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2,4-dioxo-1H,2H,3H,4H,5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-{2,4-dioxo-1H,3H,5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164240528
• PubChem CID: 3637324

理论计算性质

• Acid pKa: 2.2441986
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.779002
• LogD (pH = 7.4): -2.8203273
• Log P: -0.70868057
• 摩尔折射率: 88.5965 cm^3
• 极化性: 30.324999 Å^3
• 极化表面积: 142.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Rare Derivatives of Natural Compounds