N-[4-(4-fluorophenyl)-5-formyl-6-[(1,1,1,3,3,3-2H6)propan-2-yl]pyrimidin-2-yl]-N-methylmethanesulfonamide

• ChemBase编号: 169219
• 分子式: C16H18FN3O3S
• 平均质量: 351.3958232
• 单一同位素质量: 351.10529067
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)C=O)C(C)C)N(C)S(=O)(=O)C
• Canonical SMILES: O=Cc1c(nc(nc1C(C)C)N(S(=O)(=O)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O3S/c1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23/h5-10H,1-4H3
• InChIKey: WOCOTUDOVSLFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-fluorophenyl)-5-formyl-6-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pyrimidin-2-yl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[4-(4-fluorophenyl)-5-formyl-6-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pyrimidin-2-yl]-N-methylmethanesulfonamide
• 别名: N-[4-(4-Fluorophenyl)-5-formyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl-methanesulfonamide-d6; 4-(4-Fluorophenyl)-6-isopropyl-2-(N-methyl-N-methylsulfonylamino)-5-pyrimidinecarboxaldehyde-d6; N-(4-(4-Fluorophenyl)-5-formyl-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide-d6

登记号

• PubChem SID: 162263351
• PubChem CID: 57369305

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.588509
• LogD (pH = 7.4): 2.588509
• Log P: 2.588509
• 摩尔折射率: 89.6057 cm^3
• 极化性: 35.514854 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true