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

• ChemBase编号: 662881
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)CC(C)(C)C
• InChI: InChI=1S/C23H30N4O/c1-23(2,3)16-20(28)26-12-14-27(15-13-26)22-18-10-7-11-19(18)24-21(25-22)17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3
• InChIKey: NAHOICBOFZUCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)butan-1-one
• IUPAC传统名: 3,3-dimethyl-1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)butan-1-one
• 别名: 4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.601344
• LogD (pH = 7.4): 4.9769373
• Log P: 4.984654
• 摩尔折射率: 123.9058 cm^3
• 极化性: 43.491043 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4