ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 60809
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1(c(c(c(n1)C)C(=O)OCC)N)c1nc(cc(n1)C)C
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1N)c1nc(C)cc(n1)C
• InChI: InChI=1S/C13H17N5O2/c1-5-20-12(19)10-9(4)17-18(11(10)14)13-15-7(2)6-8(3)16-13/h6H,5,14H2,1-4H3
• InChIKey: IKNIRPGJQWIOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carboxylate
• 别名: Ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD08133051
• PubChem SID: 162026550
• PubChem CID: 17122129

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4786443
• LogD (pH = 7.4): 1.4790947
• Log P: 1.4791005
• 摩尔折射率: 75.5321 cm^3
• 极化性: 27.701838 Å^3
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false