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

• ChemBase编号: 671708
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc(ncc2C)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C21H25N5O2/c1-14-13-22-15(2)23-18(14)26-10-8-17(9-11-26)21(19(27)24-20(28)25-21)12-16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3,(H2,24,25,27,28)
• InChIKey: DFDWDPDRIIVIEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.166162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2787538
• LogD (pH = 7.4): 2.949067
• Log P: 2.971822
• 摩尔折射率: 107.5347 cm^3
• 极化性: 40.342827 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: 2.12
• LOG S: -3.78
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4