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

• ChemBase编号: 254780
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)C1CC1)C(=O)O)CCC
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c2c1nc(cc2C(=O)O)C1CC1
• InChI: InChI=1S/C14H15N3O4/c1-2-5-17-11-10(12(18)16-14(17)21)8(13(19)20)6-9(15-11)7-3-4-7/h6-7H,2-5H2,1H3,(H,19,20)(H,16,18,21)
• InChIKey: LMQJCPFFNQYZOC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09863374
• PubChem SID: 164310690
• PubChem CID: 28743112

理论计算性质

• Acid pKa: 4.144349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.06428975
• LogD (pH = 7.4): -1.6410214
• Log P: 1.4358784
• 摩尔折射率: 73.5681 cm^3
• 极化性: 27.289646 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.052

产品相关信息

• 纯度: 95%