1,3-dimethyl-7-phenyl-1H,2H,3H,4H,5H,6H,7H-pyrano[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 181815
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: c12n(c(=O)n(c(=O)c1CCC(O2)c1ccccc1)C)C
• Canonical SMILES: O=c1n(C)c2OC(CCc2c(=O)n1C)c1ccccc1
• InChI: InChI=1S/C15H16N2O3/c1-16-13(18)11-8-9-12(10-6-4-3-5-7-10)20-14(11)17(2)15(16)19/h3-7,12H,8-9H2,1-2H3
• InChIKey: LSNPNANMYYUNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-7-phenyl-1H,2H,3H,4H,5H,6H,7H-pyrano[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-7-phenyl-5H,6H,7H-pyrano[2,3-d]pyrimidine-2,4-dione

登记号

• PubChem SID: 164237725
• PubChem CID: 3605451

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9916966
• LogD (pH = 7.4): 1.9916966
• Log P: 1.9916966
• 摩尔折射率: 83.3017 cm^3
• 极化性: 28.323702 Å^3
• 极化表面积: 49.85 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