3-phenyl-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine

• ChemBase编号: 385884
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CC(NCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1NCCN(C1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C21H22N6/c1-2-4-15(5-3-1)19-14-27(11-10-24-19)21-17-12-23-13-18(17)25-20(26-21)16-6-8-22-9-7-16/h1-9,19,23-24H,10-14H2
• InChIKey: HCLNZXKGMCNEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 3-phenyl-1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• 别名: 4-(3-phenyl-1-piperazinyl)-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2792027
• LogD (pH = 7.4): 1.1224065
• Log P: 2.6397352
• 摩尔折射率: 117.0372 cm^3
• 极化性: 41.307808 Å^3
• 极化表面积: 65.97 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: 0.28
• LOG S: -1.04
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3