ethyl 4-methyl-2-(piperidin-1-yl)pyrimidine-5-carboxylate

• ChemBase编号: 61052
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(nc(c(C(=O)OCC)cn1)C)N1CCCCC1
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C13H19N3O2/c1-3-18-12(17)11-9-14-13(15-10(11)2)16-7-5-4-6-8-16/h9H,3-8H2,1-2H3
• InChIKey: JWLGHFDFQXJOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-(piperidin-1-yl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-(piperidin-1-yl)pyrimidine-5-carboxylate
• 别名: Ethyl 4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylate

登记号

• MDL号: MFCD08131934
• PubChem SID: 162026793
• PubChem CID: 17121383

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1781752
• LogD (pH = 7.4): 2.1785815
• Log P: 2.1785865
• 摩尔折射率: 70.6043 cm^3
• 极化性: 26.205547 Å^3
• 极化表面积: 55.32 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