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

• ChemBase编号: 371147
• 分子式: C25H26N6
• 平均质量: 410.51414
• 单一同位素质量: 410.22189486
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CCCc2c(n1)N1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H26N6/c1-2-7-18(8-3-1)24-28-20-12-6-9-19(20)25(29-24)31-15-13-30(14-16-31)17-23-26-21-10-4-5-11-22(21)27-23/h1-5,7-8,10-11H,6,9,12-17H2,(H,26,27)
• InChIKey: IPEXWHNZPMDCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-1H-1,3-benzodiazole
• 别名: 2-{[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0283337
• LogD (pH = 7.4): 5.117378
• Log P: 5.1519647
• 摩尔折射率: 134.2331 cm^3
• 极化性: 48.564754 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 4.14
• LOG S: -5.6
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4