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

• ChemBase编号: 489273
• 分子式: C27H27N5
• 平均质量: 421.53678
• 单一同位素质量: 421.22664589
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2c3c(nccc3)ccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CCCc2c(n1)N1CCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C27H27N5/c1-2-7-20(8-3-1)26-29-25-13-5-10-23(25)27(30-26)32-17-15-31(16-18-32)19-21-9-4-12-24-22(21)11-6-14-28-24/h1-4,6-9,11-12,14H,5,10,13,15-19H2
• InChIKey: RFVUUVOHHSUTAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.015484
• LogD (pH = 7.4): 5.0609636
• Log P: 5.8133106
• 摩尔折射率: 139.9169 cm^3
• 极化性: 50.904205 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.55
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4