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

• ChemBase编号: 721616
• 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(c3ncccn3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H18N6O3/c25-15-12-24(18(27)21-15)14-4-2-13(3-5-14)16(26)22-8-10-23(11-9-22)17-19-6-1-7-20-17/h1-7H,8-12H2,(H,21,25,27)
• InChIKey: QNQZNJGBTZDGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[4-(2-pyrimidinyl)-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): 0.2206853
• LogD (pH = 7.4): 0.2136992
• Log P: 0.22292192
• 摩尔折射率: 97.7511 cm^3
• 极化性: 36.026966 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: -0.54
• LOG S: -2.72
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3