1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 786793
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: n1c(c2c(nc1c1ccccc1)CCC2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C17H20N4/c1-2-5-13(6-3-1)16-19-15-8-4-7-14(15)17(20-16)21-11-9-18-10-12-21/h1-3,5-6,18H,4,7-12H2
• InChIKey: PZMWGBGAHSOSMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14734603
• LogD (pH = 7.4): 2.128169
• Log P: 3.525298
• 摩尔折射率: 96.0883 cm^3
• 极化性: 32.773354 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.23
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2