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

• ChemBase编号: 115116
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: n1(c2[nH]c(=O)c(c(n2)C)CC)c(c(cn1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nc(C)c(c(=O)[nH]1)CC
• InChI: InChI=1S/C13H17N5O3/c1-4-8-7(3)16-13(17-11(8)19)18-10(14)9(6-15-18)12(20)21-5-2/h6H,4-5,14H2,1-3H3,(H,16,17,19)
• InChIKey: UJFXUVKZRPAWHH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16652865
• PubChem SID: 162101144
• PubChem CID: 33676546

理论计算性质

• Acid pKa: 10.749173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1552103
• LogD (pH = 7.4): 1.1551
• Log P: 1.155273
• 摩尔折射率: 88.6959 cm^3
• 极化性: 28.48588 Å^3
• 极化表面积: 111.6 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: 0.69006

产品相关信息

• 纯度: 95+%