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

• ChemBase编号: 506349
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H18N6O3/c21-11-9-17-14(23)20(11)10-12(22)18-5-2-6-19(8-7-18)13-15-3-1-4-16-13/h1,3-4H,2,5-10H2,(H,17,23)
• InChIKey: WGRNVLQLUKUZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-[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: 11.80512
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5568596
• LogD (pH = 7.4): -1.5547209
• Log P: -1.5546764
• 摩尔折射率: 81.6673 cm^3
• 极化性: 30.40432 Å^3
• 极化表面积: 98.74 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: -0.61
• LOG S: -2.31
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3