2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide

• ChemBase编号: 664935
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: C1(=O)NC(=O)C(N1CC(=O)NC(c1nc2n(c1)cccn2)CC)(C)C
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C16H20N6O3/c1-4-10(11-8-21-7-5-6-17-14(21)19-11)18-12(23)9-22-15(25)20-13(24)16(22,2)3/h5-8,10H,4,9H2,1-3H3,(H,18,23)(H,20,24,25)
• InChIKey: NWSXDRSARHWBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.14385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6000353
• LogD (pH = 7.4): -0.59980303
• Log P: -0.5990168
• 摩尔折射率: 89.7934 cm^3
• 极化性: 33.81604 Å^3
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.77
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 5