1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 739625
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-29-17-20-11-10-19(30-20)16-27-12-14-28(15-13-27)24-21-8-5-9-22(21)25-23(26-24)18-6-3-2-4-7-18/h2-4,6-7,10-11H,5,8-9,12-17H2,1H3
• InChIKey: PCFDQPVKPQNEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-(4-{[5-(methoxymethyl)-2-furyl]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): 2.5287552
• LogD (pH = 7.4): 4.239758
• Log P: 4.4023657
• 摩尔折射率: 129.8311 cm^3
• 极化性: 45.420666 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.29
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5