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

• ChemBase编号: 58632
• 分子式: C17H13N3O4
• 平均质量: 323.30282
• 单一同位素质量: 323.09060591
• SMILES: c1c(nc2c(c1C(=O)O)c(=O)[nH]c(=O)n2c1ccccc1)C1CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2c1ccccc1)C1CC1
• InChI: InChI=1S/C17H13N3O4/c21-15-13-11(16(22)23)8-12(9-6-7-9)18-14(13)20(17(24)19-15)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,22,23)(H,19,21,24)
• InChIKey: BQNZTMUWSWSUIN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15146550
• PubChem SID: 162063395
• PubChem CID: 46318407

理论计算性质

• Acid pKa: 4.1430902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84171957
• LogD (pH = 7.4): -0.8647086
• Log P: 2.2145064
• 摩尔折射率: 84.0731 cm^3
• 极化性: 31.285666 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false