5-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 645392
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc(ncc2C)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccc(cc1)F)C1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C21H24FN5O2/c1-13-12-23-14(2)24-18(13)27-9-7-16(8-10-27)21(19(28)25-20(29)26-21)11-15-3-5-17(22)6-4-15/h3-6,12,16H,7-11H2,1-2H3,(H2,25,26,28,29)
• InChIKey: KTWXXNBBAVLYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-(4-fluorobenzyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.876251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4255083
• LogD (pH = 7.4): 3.0953305
• Log P: 3.1187925
• 摩尔折射率: 107.7511 cm^3
• 极化性: 40.047195 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.95
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4