1-{4-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 428597
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCN(c3nccnc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C18H18N6O3/c25-16-12-24(18(27)21-16)14-3-1-13(2-4-14)17(26)23-9-7-22(8-10-23)15-11-19-5-6-20-15/h1-6,11H,7-10,12H2,(H,21,25,27)
• InChIKey: CFKNJIIZOPNSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37346587
• LogD (pH = 7.4): -0.3824384
• Log P: -0.37324107
• 摩尔折射率: 97.1405 cm^3
• 极化性: 36.02382 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: -1.47
• LOG S: -1.93
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3