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

• ChemBase编号: 617101
• 分子式: C23H26N6
• 平均质量: 386.49274
• 单一同位素质量: 386.22189486
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N1CCN(c2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C23H26N6/c1-2-17-6-3-4-8-21(17)28-10-12-29(13-11-28)23-19-15-25-16-20(19)26-22(27-23)18-7-5-9-24-14-18/h3-9,14,25H,2,10-13,15-16H2,1H3
• InChIKey: HAQUZPMMAQZCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylphenyl)-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 1-(2-ethylphenyl)-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• 别名: 4-[4-(2-ethylphenyl)-1-piperazinyl]-2-(3-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: 1
• LogD (pH = 5.5): 2.048482
• LogD (pH = 7.4): 3.7403283
• Log P: 4.17745
• 摩尔折射率: 128.1898 cm^3
• 极化性: 44.527985 Å^3
• 极化表面积: 57.18 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.85
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4