ethyl 7-cyclopropyl-1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate

• ChemBase编号: 58623
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: c1c(nc2c(c1C(=O)OCC)c(=O)[nH]c(=O)n2C)C1CC1
• Canonical SMILES: CCOC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2C)C1CC1
• InChI: InChI=1S/C14H15N3O4/c1-3-21-13(19)8-6-9(7-4-5-7)15-11-10(8)12(18)16-14(20)17(11)2/h6-7H,3-5H2,1-2H3,(H,16,18,20)
• InChIKey: HAQNRMKBCZSDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-cyclopropyl-1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 7-cyclopropyl-1-methyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
• 别名: Ethyl 7-cyclopropyl-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylate

登记号

• MDL号: MFCD15146545
• PubChem SID: 162063386
• PubChem CID: 46318402

理论计算性质

• Acid pKa: 8.865165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2590628
• LogD (pH = 7.4): 1.2447884
• Log P: 1.25925
• 摩尔折射率: 73.8132 cm^3
• 极化性: 27.527369 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4
• 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