ethyl 5-hydroxy-7-oxo-2-phenyl-8-(propan-2-yl)-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 53387
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2C(C)C)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)C(C)C)c1ccccc1
• InChI: InChI=1S/C19H19N3O4/c1-4-26-19(25)14-15(23)13-10-20-16(12-8-6-5-7-9-12)21-17(13)22(11(2)3)18(14)24/h5-11,23H,4H2,1-3H3
• InChIKey: IAMQQDSOLURRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-7-oxo-2-phenyl-8-(propan-2-yl)-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 5-hydroxy-8-isopropyl-7-oxo-2-phenylpyrido[2,3-d]pyrimidine-6-carboxylate
• 别名: Ethyl 5-hydroxy-8-isopropyl-7-oxo-2-phenyl-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD17011959
• PubChem SID: 162058150
• PubChem CID: 54731405

理论计算性质

• Acid pKa: 4.5494123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8823062
• LogD (pH = 7.4): 0.7496232
• Log P: 2.8553107
• 摩尔折射率: 107.4357 cm^3
• 极化性: 37.078693 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%