ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-[(1,1,1,3,3,3-2H6)propan-2-yl]pyrimidine-5-carboxylate

• ChemBase编号: 169229
• 分子式: C17H19FN2O2S
• 平均质量: 334.4083632
• 单一同位素质量: 334.11512708
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)C(=O)OCC)C(C)C)SC
• Canonical SMILES: CCOC(=O)c1c(nc(nc1C(C)C)SC)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O2S/c1-5-22-16(21)13-14(10(2)3)19-17(23-4)20-15(13)11-6-8-12(18)9-7-11/h6-10H,5H2,1-4H3
• InChIKey: GWYKHRDRVZCVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pyrimidine-5-carboxylate
• 别名: 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylthio)-5-pyrimidinecarboxylic Acid Ethyl Ester; [4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylsulfinyl)-5-pyrimidinyl]-ethyl Ester-d6

登记号

• CAS号: 1189487-47-5
• PubChem SID: 162263361
• PubChem CID: 45039282

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2676
• LogD (pH = 7.4): 5.267692
• Log P: 5.2676935
• 摩尔折射率: 90.9746 cm^3
• 极化性: 35.7739 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Diethyl Ether; Ethyl Acetate; Hexane
• 外观: Sticky solid