N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-(piperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 2129
• 分子式: C27H34Cl2N6
• 平均质量: 513.50506
• 单一同位素质量: 512.22220048
• SMILES: CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c1ccnc(NC2CCCCC2)n1)C1CCNCC1
• Canonical SMILES: CCCn1c(nc(c1c1ccnc(n1)NC1CCCCC1)c1ccc(c(c1)Cl)Cl)C1CCNCC1
• InChI: InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
• InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-(piperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-(piperidin-4-yl)-3-propylimidazol-4-yl]pyrimidin-2-amine
• 别名: Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine

登记号

• PubChem SID: 46504625; 160965583
• PubChem CID: 447873

理论计算性质

JChem

• Acid pKa: 15.073474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1154811
• LogD (pH = 7.4): 3.8808293
• Log P: 6.405991
• 摩尔折射率: 144.8882 cm^3
• 极化性: 57.85346 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.38
• LOG S: -5.36
• 溶解度: 2.23e-03 g/l

详细说明

DrugBank - DB02388

Drug information: experimental