5-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H-chromeno[2,3-d]pyrimidin-5-yl}-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 184156
• 分子式: C20H20N4O6
• 平均质量: 412.396
• 单一同位素质量: 412.13828438
• SMILES: c12c(n(c(=O)n(c1=O)C)C)Oc1c(C2c2c(n(c(=O)n(c2=O)C)C)OC)cccc1
• Canonical SMILES: COc1n(C)c(=O)n(c(=O)c1C1c2ccccc2Oc2c1c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C20H20N4O6/c1-21-15(25)13(17(29-5)23(3)19(21)27)12-10-8-6-7-9-11(10)30-18-14(12)16(26)22(2)20(28)24(18)4/h6-9,12H,1-5H3
• InChIKey: WHHADUKTNXHUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H-chromeno[2,3-d]pyrimidin-5-yl}-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{1,3-dimethyl-2,4-dioxo-5H-chromeno[2,3-d]pyrimidin-5-yl}-6-methoxy-1,3-dimethylpyrimidine-2,4-dione

登记号

• PubChem SID: 164240066
• PubChem CID: 4351976

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.70314896
• LogD (pH = 7.4): 0.70314896
• Log P: 0.70314896
• 摩尔折射率: 123.9901 cm^3
• 极化性: 39.7765 Å^3
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 2
• 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