1-(3-methylbut-2-en-1-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 336425
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N4/c1-17(2)11-12-25-13-15-26(16-14-25)22-19-9-6-10-20(19)23-21(24-22)18-7-4-3-5-8-18/h3-5,7-8,11H,6,9-10,12-16H2,1-2H3
• InChIKey: PDQJAJXERGCXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbut-2-en-1-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(3-methylbut-2-en-1-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(3-methyl-2-buten-1-yl)-1-piperazinyl]-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): 3.010146
• LogD (pH = 7.4): 4.9111786
• Log P: 5.2786746
• 摩尔折射率: 120.5012 cm^3
• 极化性: 41.768505 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.11
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4