methyl 3-[1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoate

• ChemBase编号: 115544
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(n2nc(c(c2C)CCC(=O)OC)C)[nH]c(=O)c(c(n1)C)C
• Canonical SMILES: COC(=O)CCc1c(C)nn(c1C)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C15H20N4O3/c1-8-9(2)16-15(17-14(8)21)19-11(4)12(10(3)18-19)6-7-13(20)22-5/h6-7H2,1-5H3,(H,16,17,21)
• InChIKey: RLSSQWXWXRRZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoate
• IUPAC传统名: methyl 3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanoate
• 别名: methyl 3-[1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoate

登记号

• MDL号: MFCD11986626
• PubChem SID: 162100804
• PubChem CID: 44116744

理论计算性质

• Acid pKa: 10.816762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99776834
• LogD (pH = 7.4): 0.9990314
• Log P: 0.99919677
• 摩尔折射率: 93.7862 cm^3
• 极化性: 30.852482 Å^3
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.83406

产品相关信息

• 纯度: 95+%