1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 605699
• 分子式: C25H32N6
• 平均质量: 416.56178
• 单一同位素质量: 416.26884505
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2nc([nH]c2)CCCC)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H32N6/c1-2-3-12-23-26-17-20(27-23)18-30-13-15-31(16-14-30)25-21-10-7-11-22(21)28-24(29-25)19-8-5-4-6-9-19/h4-6,8-9,17H,2-3,7,10-16,18H2,1H3,(H,26,27)
• InChIKey: UBYRDGIAEGHSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-piperazinyl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.286626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5662422
• LogD (pH = 7.4): 5.246223
• Log P: 5.3597302
• 摩尔折射率: 136.6978 cm^3
• 极化性: 48.307514 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.14
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5