5-{8-hydroxy-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-dimethyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 184171
• 分子式: C19H18N4O7
• 平均质量: 414.36882
• 单一同位素质量: 414.11754894
• SMILES: c12c(n(c(=O)n(c1=O)C)C)Oc1c(C2C2C(=O)N(C(=O)N(C2=O)C)C)ccc(c1)O
• Canonical SMILES: Oc1ccc2c(c1)Oc1c(C2C2C(=O)N(C)C(=O)N(C2=O)C)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H18N4O7/c1-20-14(25)12(15(26)21(2)18(20)28)11-9-6-5-8(24)7-10(9)30-17-13(11)16(27)22(3)19(29)23(17)4/h5-7,11-12,24H,1-4H3
• InChIKey: VHUCLRCNVDJOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-hydroxy-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-{8-hydroxy-1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl}-1,3-dimethyl-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164240081
• PubChem CID: 4640375

理论计算性质

• Acid pKa: 2.2619007
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1865938
• LogD (pH = 7.4): -2.2210958
• Log P: -0.117541626
• 摩尔折射率: 110.1642 cm^3
• 极化性: 38.266224 Å^3
• 极化表面积: 127.77 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

• 分类: Rare Derivatives of Natural Compounds