1-phenyl-6-(3,4,5-trimethoxyphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 194238
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c12nc([nH]c(=O)c1cnn2c1ccccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C20H18N4O4/c1-26-15-9-12(10-16(27-2)17(15)28-3)18-22-19-14(20(25)23-18)11-21-24(19)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,22,23,25)
• InChIKey: CCVFNBZKUHNLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-6-(3,4,5-trimethoxyphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 1-phenyl-6-(3,4,5-trimethoxyphenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

登记号

• PubChem SID: 164250148
• PubChem CID: 3303069

理论计算性质

• Acid pKa: 9.14069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3296225
• LogD (pH = 7.4): 2.3227901
• Log P: 2.3297107
• 摩尔折射率: 105.065 cm^3
• 极化性: 39.218678 Å^3
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds