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

• ChemBase编号: 115110
• 分子式: C11H13N5O3
• 平均质量: 263.25262
• 单一同位素质量: 263.1018393
• SMILES: n1(c2[nH]c(=O)cc(n2)C)c(c(cn1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C11H13N5O3/c1-3-19-10(18)7-5-13-16(9(7)12)11-14-6(2)4-8(17)15-11/h4-5H,3,12H2,1-2H3,(H,14,15,17)
• InChIKey: OGKKJBQATKFUPV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10005868
• PubChem SID: 162100433
• PubChem CID: 5193582

理论计算性质

• Acid pKa: 10.802398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31509095
• LogD (pH = 7.4): 0.3150007
• Log P: 0.31515378
• 摩尔折射率: 79.7378 cm^3
• 极化性: 24.837177 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: -0.04194

产品相关信息

• 纯度: 95+%