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

• ChemBase编号: 31822
• 分子式: C11H11N3O4
• 平均质量: 249.22274
• 单一同位素质量: 249.07495585
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)O)cc(n2)CC)C
• Canonical SMILES: CCc1cc(C(=O)O)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C11H11N3O4/c1-3-5-4-6(10(16)17)7-8(12-5)14(2)11(18)13-9(7)15/h4H,3H2,1-2H3,(H,16,17)(H,13,15,18)
• InChIKey: NFRWLGAEKJIVMW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08753957
• PubChem SID: 160995129
• PubChem CID: 18802047

理论计算性质

• Acid pKa: 4.1454144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8933049
• LogD (pH = 7.4): -2.5986865
• Log P: 0.47728768
• 摩尔折射率: 61.5232 cm^3
• 极化性: 22.539097 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 2
• 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