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

• ChemBase编号: 590574
• 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(cncc3)ccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN(CC2)Cc2cccc3c2ccnc3)c2c(n1)CCC2
• InChI: InChI=1S/C27H27N5/c1-2-6-20(7-3-1)26-29-25-11-5-10-24(25)27(30-26)32-16-14-31(15-17-32)19-22-9-4-8-21-18-28-13-12-23(21)22/h1-4,6-9,12-13,18H,5,10-11,14-17,19H2
• InChIKey: CAEZMSMQSHEVHD-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]isoquinoline
• IUPAC传统名: 5-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]isoquinoline
• 别名: 5-{[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]methyl}isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6432467
• LogD (pH = 7.4): 4.7139816
• Log P: 5.4261975
• 摩尔折射率: 140.2889 cm^3
• 极化性: 50.898453 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: 4.39
• LOG S: -5.24
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4