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

• ChemBase编号: 444890
• 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(c3ncccc3)ccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CCCc2c(n1)N1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C27H28N6/c1-2-8-21(9-3-1)26-29-24-12-6-11-23(24)27(30-26)32-18-16-31(17-19-32)20-22-10-7-15-33(22)25-13-4-5-14-28-25/h1-5,7-10,13-15H,6,11-12,16-20H2
• InChIKey: OCYQAYDFLJFGFD-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-2-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-2-yl)pyrrol-2-yl]methyl}piperazine
• 别名: 2-phenyl-4-(4-{[1-(2-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): 3.7729244
• LogD (pH = 7.4): 5.582249
• Log P: 5.8383946
• 摩尔折射率: 153.7821 cm^3
• 极化性: 50.631077 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: -5.99
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5