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

• ChemBase编号: 53392
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2CCC(C)C)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)CCC(C)C)c1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-4-28-21(27)16-17(25)15-12-22-18(14-8-6-5-7-9-14)23-19(15)24(20(16)26)11-10-13(2)3/h5-9,12-13,25H,4,10-11H2,1-3H3
• InChIKey: POBGEMGFJYLHGB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17011964
• PubChem SID: 162058155
• PubChem CID: 54738626

理论计算性质

• Acid pKa: 4.646426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7747364
• LogD (pH = 7.4): 1.5794578
• Log P: 3.6661952
• 摩尔折射率: 116.6905 cm^3
• 极化性: 40.755787 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 7
• 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%