ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate

• ChemBase编号: 61057
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c(C(=O)OCC)cn1)C)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H24N4O3/c1-4-26-18(24)17-13-20-19(21-14(17)2)23-11-9-22(10-12-23)15-5-7-16(25-3)8-6-15/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: HGMWVKDMASLSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
• 别名: Ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate

登记号

• MDL号: MFCD08131948
• PubChem SID: 162026798
• PubChem CID: 16426437

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9026864
• LogD (pH = 7.4): 2.9087117
• Log P: 2.908789
• 摩尔折射率: 101.4741 cm^3
• 极化性: 37.613434 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 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