1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazine

• ChemBase编号: 664343
• 分子式: C27H28N6
• 平均质量: 436.55142
• 单一同位素质量: 436.23754493
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2n(ccc2)c2cnccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CCCc2c(n1)N1CCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C27H28N6/c1-2-7-21(8-3-1)26-29-25-12-4-11-24(25)27(30-26)32-17-15-31(16-18-32)20-23-10-6-14-33(23)22-9-5-13-28-19-22/h1-3,5-10,13-14,19H,4,11-12,15-18,20H2
• InChIKey: OJKGEXHDPMCGMO-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}-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazine
• 别名: 2-phenyl-4-(4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-piperazinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0085785
• LogD (pH = 7.4): 4.941038
• Log P: 5.2120194
• 摩尔折射率: 153.4686 cm^3
• 极化性: 51.325405 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.58
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5