1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperazin-1-yl)-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase编号: 2586
• 分子式: C24H20Cl2F2N4O
• 平均质量: 489.3446064
• 单一同位素质量: 488.09822308
• SMILES: c12c(cc(cc1N(C(=O)NC2)c1c(cccc1Cl)Cl)N1CCNCC1)c1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1cc(cc2c1CNC(=O)N2c1c(Cl)cccc1Cl)N1CCNCC1
• InChI: InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)
• InChIKey: YAWZIQKDHQIHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperazin-1-yl)-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC传统名: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperazin-1-yl)-3,4-dihydroquinazolin-2-one
• 别名: 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One

登记号

• PubChem SID: 46509163; 160966035
• PubChem CID: 4630909

理论计算性质

JChem

• Acid pKa: 15.37894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.091004
• LogD (pH = 7.4): 3.6195014
• Log P: 5.0871725
• 摩尔折射率: 126.3051 cm^3
• 极化性: 48.55601 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.93
• LOG S: -4.92
• 溶解度: 5.92e-03 g/l

详细说明

DrugBank - DB02873

Drug information: experimental