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

• ChemBase编号: 369919
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C(=O)c2ncncc2)CC1
• Canonical SMILES: O=C(c1ccncn1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H22N6O/c29-22(19-9-10-23-15-24-19)28-13-11-27(12-14-28)21-17-7-4-8-18(17)25-20(26-21)16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2
• InChIKey: QOINTJHRZXMCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-1-carbonyl)pyrimidine
• IUPAC传统名: 4-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-1-carbonyl)pyrimidine
• 别名: 2-phenyl-4-[4-(pyrimidin-4-ylcarbonyl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9674315
• LogD (pH = 7.4): 3.3416467
• Log P: 3.3493462
• 摩尔折射率: 122.617 cm^3
• 极化性: 41.86887 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.24
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3