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

• ChemBase编号: 409185
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C1NC(C(=O)N1)CC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H18N6O3/c21-11(9-10-12(22)18-14(23)17-10)19-5-2-6-20(8-7-19)13-15-3-1-4-16-13/h1,3-4,10H,2,5-9H2,(H2,17,18,22,23)
• InChIKey: QBEFUFXSXGNQKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.622762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3315988
• LogD (pH = 7.4): -1.3319739
• Log P: -1.3293834
• 摩尔折射率: 81.2153 cm^3
• 极化性: 30.40432 Å^3
• 极化表面积: 107.53 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: 2
• Log P: -0.78
• LOG S: -2.17
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 3