N-(2-fluoro-4-methanesulfonylphenyl)-5-nitro-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 125914
• 分子式: C21H24FN7O5S
• 平均质量: 505.5225632
• 单一同位素质量: 505.15436612
• SMILES: Fc1cc(S(=O)(=O)C)ccc1Nc1ncnc(c1[N+](=O)[O-])N1CCC(CC1)c1nc(no1)C(C)C
• Canonical SMILES: [O-][N+](=O)c1c(ncnc1N1CCC(CC1)c1onc(n1)C(C)C)Nc1ccc(cc1F)S(=O)(=O)C
• InChI: InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)
• InChIKey: DGBKNTVAKIFYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methanesulfonylphenyl)-5-nitro-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N-(2-fluoro-4-methanesulfonylphenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine
• 别名: AR-231,453

登记号

• PubChem SID: 162220258
• PubChem CID: 24939268
• CHEMBL: 461384
• Chemspider ID: 23330691
• 维基百科标题: AR-231,453

理论计算性质

• Acid pKa: 8.524076
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 4.9168754
• LogD (pH = 7.4): 4.887104
• Log P: 4.9176607
• 摩尔折射率: 128.4876 cm^3
• 极化性: 46.743168 Å^3
• 极化表面积: 159.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false