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

• ChemBase编号: 255117
• 分子式: C13H13N3O4
• 平均质量: 275.26002
• 单一同位素质量: 275.09060591
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)C1CC1)C(=O)O)CC
• Canonical SMILES: CCn1c(=O)[nH]c(=O)c2c1nc(cc2C(=O)O)C1CC1
• InChI: InChI=1S/C13H13N3O4/c1-2-16-10-9(11(17)15-13(16)20)7(12(18)19)5-8(14-10)6-3-4-6/h5-6H,2-4H2,1H3,(H,18,19)(H,15,17,20)
• InChIKey: WGKBBEVJIBGVPL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08753971
• PubChem SID: 164311027
• PubChem CID: 18802062

理论计算性质

• Acid pKa: 4.1443563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4582259
• LogD (pH = 7.4): -2.1635308
• Log P: 0.913356
• 摩尔折射率: 69.0441 cm^3
• 极化性: 25.469837 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.523

产品相关信息

• 纯度: 95%