5-(4-phenoxyphenyl)-5-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione

• ChemBase编号: 4770
• 分子式: C24H22N6O4
• 平均质量: 458.46928
• 单一同位素质量: 458.17025321
• SMILES: c1ccccc1Oc1ccc(cc1)C1(C(=O)NC(=O)NC1=O)N1CCN(CC1)c1ncccn1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)(N1CCN(CC1)c1ncccn1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)
• InChIKey: FMKQJGOROFNCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-phenoxyphenyl)-5-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-(4-phenoxyphenyl)-5-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
• 别名: 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE

登记号

• PubChem SID: 160968202; 99443588
• PubChem CID: 10072851

理论计算性质

JChem

• Acid pKa: 7.6744924
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5126905
• LogD (pH = 7.4): 2.3342376
• Log P: 2.5167787
• 摩尔折射率: 123.0168 cm^3
• 极化性: 46.921886 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -4.17
• 溶解度: 3.10e-02 g/l

详细说明

DrugBank - DB07117

Drug information: experimental