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

• ChemBase编号: 747433
• 分子式: C24H26N6S
• 平均质量: 430.56844
• 单一同位素质量: 430.19396586
• SMILES: c12n(c(c(n1)C)CN1CCN(c3nc(nc4c3CCC4)c3ccccc3)CC1)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1CCN(CC1)c1nc(nc3c1CCC3)c1ccccc1)ccs2
• InChI: InChI=1S/C24H26N6S/c1-17-21(30-14-15-31-24(30)25-17)16-28-10-12-29(13-11-28)23-19-8-5-9-20(19)26-22(27-23)18-6-3-2-4-7-18/h2-4,6-7,14-15H,5,8-13,16H2,1H3
• InChIKey: TVGOCRODVVORER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-piperazinyl}-2-phenyl-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): 3.0793247
• LogD (pH = 7.4): 4.5462704
• Log P: 4.642741
• 摩尔折射率: 147.919 cm^3
• 极化性: 47.590233 Å^3
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.54
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4