3-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 656451
• 分子式: C14H16N8O3
• 平均质量: 344.32864
• 单一同位素质量: 344.13453641
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1nc[nH]2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H16N8O3/c23-9-5-15-14(25)22(9)6-10(24)20-1-3-21(4-2-20)13-11-12(17-7-16-11)18-8-19-13/h7-8H,1-6H2,(H,15,25)(H,16,17,18,19)
• InChIKey: MUNHETQXTMNNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.835423
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.15377
• LogD (pH = 7.4): -2.049978
• Log P: -2.0452445
• 摩尔折射率: 86.0325 cm^3
• 极化性: 32.25673 Å^3
• 极化表面积: 127.42 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: 6
• 质子供体: 2
• Log P: -1.34
• LOG S: -1.88
• 极化表面积: 127.42 Å^2
• 可自由旋转的化学键: 3