1,3-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 393623
• 分子式: C16H20N8O3
• 平均质量: 372.3818
• 单一同位素质量: 372.16583654
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C16H20N8O3/c1-21-10(15(26)22(2)16(21)27)7-11(25)23-3-5-24(6-4-23)14-12-13(18-8-17-12)19-9-20-14/h8-10H,3-7H2,1-2H3,(H,17,18,19,20)
• InChIKey: KRKZATLSQZOWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)-1-piperazinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.839043
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4811246
• LogD (pH = 7.4): -1.3773198
• Log P: -1.3725992
• 摩尔折射率: 95.3739 cm^3
• 极化性: 35.90278 Å^3
• 极化表面积: 118.63 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: 1
• Log P: -1.51
• LOG S: -1.94
• 极化表面积: 118.63 Å^2
• 可自由旋转的化学键: 3