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

• ChemBase编号: 757751
• 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)C(OC)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)OC
• InChI: InChI=1S/C22H28N4O2/c1-3-19(28-2)22(27)26-14-12-25(13-15-26)21-17-10-7-11-18(17)23-20(24-21)16-8-5-4-6-9-16/h4-6,8-9,19H,3,7,10-15H2,1-2H3
• InChIKey: LELFBWWDJHQYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)butan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)butan-1-one
• 别名: 4-[4-(2-methoxybutanoyl)piperazin-1-yl]-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): 3.6519306
• LogD (pH = 7.4): 4.0267587
• Log P: 4.034466
• 摩尔折射率: 121.1255 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