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

• ChemBase编号: 254973
• 分子式: C12H11N3O4
• 平均质量: 261.23344
• 单一同位素质量: 261.07495585
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)C1CC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2C)C1CC1
• InChI: InChI=1S/C12H11N3O4/c1-15-9-8(10(16)14-12(15)19)6(11(17)18)4-7(13-9)5-2-3-5/h4-5H,2-3H2,1H3,(H,17,18)(H,14,16,19)
• InChIKey: YNAAJIOEGXJCFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08753959
• PubChem SID: 164310883
• PubChem CID: 18802049

理论计算性质

• Acid pKa: 4.1444435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8149507
• LogD (pH = 7.4): -2.520179
• Log P: 0.55654806
• 摩尔折射率: 64.2955 cm^3
• 极化性: 23.653309 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

理化性质

• 疏水性(logP): 0.994

产品相关信息

• 纯度: 95%