2-{4-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 741453
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2nc(c3c(n2)CNC3)N2CCN(CC2)CCO)c[nH]c2c1cccc2
• Canonical SMILES: OCCN1CCN(CC1)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N6O/c27-10-9-25-5-7-26(8-6-25)20-16-11-21-13-18(16)23-19(24-20)15-12-22-17-4-2-1-3-14(15)17/h1-4,12,21-22,27H,5-11,13H2
• InChIKey: BYGQXVZOMXHGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}ethanol
• 别名: 2-{4-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}ethanol

理论计算性质

Provided by Chembridge

• Log P: 0.34
• LOG S: -1.14
• 极化表面积: 80.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 117.5848 cm^3
• 极化性: 42.12313 Å^3
• 极化表面积: 80.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.5788
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8448766
• LogD (pH = 7.4): 1.2802866
• Log P: 1.9221605