tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate

• ChemBase编号: 71973
• 分子式: C13H18ClFN4O2
• 平均质量: 316.7590232
• 单一同位素质量: 316.11023174
• SMILES: c1nc(nc(c1F)N1CCN(CC1)C(=O)OC(C)(C)C)Cl
• Canonical SMILES: Clc1ncc(c(n1)N1CCN(CC1)C(=O)OC(C)(C)C)F
• InChI: InChI=1S/C13H18ClFN4O2/c1-13(2,3)21-12(20)19-6-4-18(5-7-19)10-9(15)8-16-11(14)17-10/h8H,4-7H2,1-3H3
• InChIKey: CZNKDORLVXCOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
• 别名: tert-Butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate

登记号

• PubChem SID: 162104069
• PubChem CID: 56763780

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5507438
• LogD (pH = 7.4): 2.5507536
• Log P: 2.5507538
• 摩尔折射率: 78.9299 cm^3
• 极化性: 29.26448 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT