ethyl 4-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxylate

• ChemBase编号: 61053
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(nc(c(C(=O)OCC)cn1)C)N1CCOCC1
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)N1CCOCC1
• InChI: InChI=1S/C12H17N3O3/c1-3-18-11(16)10-8-13-12(14-9(10)2)15-4-6-17-7-5-15/h8H,3-7H2,1-2H3
• InChIKey: RXGOAHHHDBIXSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08131933
• PubChem SID: 162026794
• PubChem CID: 12662938

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1093502
• LogD (pH = 7.4): 1.1097153
• Log P: 1.10972
• 摩尔折射率: 67.5368 cm^3
• 极化性: 25.09943 Å^3
• 极化表面积: 64.55 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