1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-propylpiperazine

• ChemBase编号: 648274
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C20H26N4/c1-2-11-23-12-14-24(15-13-23)20-17-9-6-10-18(17)21-19(22-20)16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
• InChIKey: GNTPJQVOOKUDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-propylpiperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-propylpiperazine
• 别名: 2-phenyl-4-(4-propyl-1-piperazinyl)-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): 1.9845817
• LogD (pH = 7.4): 4.0171857
• Log P: 4.776247
• 摩尔折射率: 110.6556 cm^3
• 极化性: 38.310944 Å^3
• 极化表面积: 32.26 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: 3.98
• LOG S: -4.16
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2