5-ethyl-4-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-1-yl)-2-methylpyrimidine

• ChemBase编号: 724012
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2ccc(n3cncc3)cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C21H26N6/c1-3-19-14-23-17(2)24-21(19)26-12-10-25(11-13-26)15-18-4-6-20(7-5-18)27-9-8-22-16-27/h4-9,14,16H,3,10-13,15H2,1-2H3
• InChIKey: GMLWCSHOGRYIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-1-yl)-2-methylpyrimidine
• IUPAC传统名: 5-ethyl-4-(4-{[4-(imidazol-1-yl)phenyl]methyl}piperazin-1-yl)-2-methylpyrimidine
• 别名: 5-ethyl-4-{4-[4-(1H-imidazol-1-yl)benzyl]piperazin-1-yl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50052416
• LogD (pH = 7.4): 3.0761175
• Log P: 3.5581043
• 摩尔折射率: 120.3421 cm^3
• 极化性: 41.741825 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.28
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5