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

• ChemBase编号: 60973
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(c(C(=O)OCC)cn1)C)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-3-24-17(23)16-13-19-18(20-14(16)2)22-11-9-21(10-12-22)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3
• InChIKey: VIHNMZBOTFBRSK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08131946
• PubChem SID: 162026714
• PubChem CID: 16488260

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0645351
• LogD (pH = 7.4): 3.0664358
• Log P: 3.0664601
• 摩尔折射率: 95.0109 cm^3
• 极化性: 35.084827 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 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