4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carboxylic acid

• ChemBase编号: 708773
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c23-18(24)15-11-22(10-9-19-15)17-13-7-4-8-14(13)20-16(21-17)12-5-2-1-3-6-12/h1-3,5-6,15,19H,4,7-11H2,(H,23,24)
• InChIKey: BJSQRCHAASZPGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5270238
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23856235
• LogD (pH = 7.4): 0.5545723
• Log P: 0.54974353
• 摩尔折射率: 101.9182 cm^3
• 极化性: 35.10251 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.8
• LOG S: -5.17
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3