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

• ChemBase编号: 115112
• 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)cc(n2)CC)c(c(cn1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nc(CC)cc(=O)[nH]1
• InChI: InChI=1S/C12H15N5O3/c1-3-7-5-9(18)16-12(15-7)17-10(13)8(6-14-17)11(19)20-4-2/h5-6H,3-4,13H2,1-2H3,(H,15,16,18)
• InChIKey: RXNAPCWDGSHUGM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16652863
• PubChem SID: 162099902
• PubChem CID: 33676533

理论计算性质

• Acid pKa: 10.800548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8376124
• LogD (pH = 7.4): 0.83752245
• Log P: 0.83767617
• 摩尔折射率: 84.2618 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: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.43306

产品相关信息

• 纯度: 95+%