1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase编号: 279686
• 分子式: C11H12N4O3
• 平均质量: 248.23798
• 单一同位素质量: 248.09094026
• SMILES: N1(N=C(C(=O)O)CCC1=O)c1nc(cc(n1)C)C
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C11H12N4O3/c1-6-5-7(2)13-11(12-6)15-9(16)4-3-8(14-15)10(17)18/h5H,3-4H2,1-2H3,(H,17,18)
• InChIKey: TVKQBUMGOLIVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

登记号

• MDL号: MFCD08444771
• PubChem SID: 164335596
• PubChem CID: 16228209

理论计算性质

• Acid pKa: 2.4347668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.501723
• LogD (pH = 7.4): -3.0769491
• Log P: 0.43694508
• 摩尔折射率: 61.6299 cm^3
• 极化性: 23.121107 Å^3
• 极化表面积: 95.75 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): 0.138

产品相关信息

• 纯度: 95%