5,5-dimethyl-3-{2-oxo-2-[3-(pyrimidin-4-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 405756
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C16H21N5O3/c1-16(2)14(23)21(15(24)19-16)9-13(22)20-7-3-4-11(8-20)12-5-6-17-10-18-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,24)
• InChIKey: RXUMBNUTECKFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{2-oxo-2-[3-(pyrimidin-4-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-{2-oxo-2-[3-(pyrimidin-4-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[2-oxo-2-(3-pyrimidin-4-ylpiperidin-1-yl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.16326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4731798
• LogD (pH = 7.4): -0.4732264
• Log P: -0.473152
• 摩尔折射率: 85.7482 cm^3
• 极化性: 32.890533 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.42
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3