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

• ChemBase编号: 53373
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2CCC(C)C)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)CCC(C)C)SC
• InChI: InChI=1S/C16H21N3O4S/c1-5-23-15(22)11-12(20)10-8-17-16(24-4)18-13(10)19(14(11)21)7-6-9(2)3/h8-9,20H,5-7H2,1-4H3
• InChIKey: IEISPQPIXMLLKI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17011944
• PubChem SID: 162058136
• PubChem CID: 54731404

理论计算性质

• Acid pKa: 4.224367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3317595
• LogD (pH = 7.4): -0.049009196
• Log P: 2.6198084
• 摩尔折射率: 93.9843 cm^3
• 极化性: 35.45285 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%