1-ethyl-2,4-dioxo-7-(propan-2-yl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase编号: 255277
• 分子式: C13H15N3O4
• 平均质量: 277.2759
• 单一同位素质量: 277.10625598
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)C(C)C)C(=O)O)CC
• Canonical SMILES: CCn1c(=O)[nH]c(=O)c2c1nc(cc2C(=O)O)C(C)C
• InChI: InChI=1S/C13H15N3O4/c1-4-16-10-9(11(17)15-13(16)20)7(12(18)19)5-8(14-10)6(2)3/h5-6H,4H2,1-3H3,(H,18,19)(H,15,17,20)
• InChIKey: MJKPBWIDJWASIC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08753970
• PubChem SID: 164311187
• PubChem CID: 18802061

理论计算性质

• Acid pKa: 4.144615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0057425406
• LogD (pH = 7.4): -1.6995873
• Log P: 1.3770819
• 摩尔折射率: 70.8463 cm^3
• 极化性: 26.173971 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): 2.007

产品相关信息

• 纯度: 95%