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

• ChemBase编号: 31821
• 分子式: C12H13N3O4
• 平均质量: 263.24932
• 单一同位素质量: 263.09060591
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)C(C)C)C(=O)O)C
• Canonical SMILES: CC(c1cc(C(=O)O)c2c(n1)n(C)c(=O)[nH]c2=O)C
• InChI: InChI=1S/C12H13N3O4/c1-5(2)7-4-6(11(17)18)8-9(13-7)15(3)12(19)14-10(8)16/h4-5H,1-3H3,(H,17,18)(H,14,16,19)
• InChIKey: FHATXMQUHJEZFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08753958
• PubChem SID: 160995128
• PubChem CID: 18802048

理论计算性质

• Acid pKa: 4.144703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35098234
• LogD (pH = 7.4): -2.0562363
• Log P: 1.0202739
• 摩尔折射率: 66.0977 cm^3
• 极化性: 24.354603 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

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds