ethyl 5-amino-1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 115114
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)C)c(c(cn1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C12H15N5O3/c1-4-20-11(19)8-5-14-17(9(8)13)12-15-7(3)6(2)10(18)16-12/h5H,4,13H2,1-3H3,(H,15,16,18)
• InChIKey: PZBSZTSZBRMIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-amino-1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-amino-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-amino-1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1{H}-pyrazole-4-carboxylate

登记号

• MDL号: MFCD16631647
• PubChem SID: 162099903
• PubChem CID: 33676539

理论计算性质

• Acid pKa: 10.756286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7106417
• LogD (pH = 7.4): 0.71053416
• Log P: 0.71070427
• 摩尔折射率: 84.0949 cm^3
• 极化性: 26.660286 Å^3
• 极化表面积: 111.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.21506

产品相关信息

• 纯度: 95+%