1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)-2-(propan-2-yloxy)ethan-1-one

• ChemBase编号: 556719
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C(=O)COC(C)C)CC1
• Canonical SMILES: CC(OCC(=O)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-16(2)28-15-20(27)25-11-13-26(14-12-25)22-18-9-6-10-19(18)23-21(24-22)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3
• InChIKey: DRHAMSWXIHYKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 2-isopropoxy-1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)ethanone
• 别名: 4-[4-(isopropoxyacetyl)piperazin-1-yl]-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.78771
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.394128
• LogD (pH = 7.4): 3.7693276
• Log P: 3.7770395
• 摩尔折射率: 121.275 cm^3
• 极化性: 42.33163 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.42
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5