N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 827156
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c2nc(c3c(n2)CNC3)NCc2n(cnc2)CC)c[nH]c2c1cccc2
• Canonical SMILES: CCn1cncc1CNc1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N7/c1-2-27-12-22-7-13(27)8-24-19-16-9-21-11-18(16)25-20(26-19)15-10-23-17-6-4-3-5-14(15)17/h3-7,10,12,21,23H,2,8-9,11H2,1H3,(H,24,25,26)
• InChIKey: PRBSOOWKGOEXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.584189
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5525009
• LogD (pH = 7.4): 1.665273
• Log P: 2.1420221
• 摩尔折射率: 118.0978 cm^3
• 极化性: 41.512226 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.04
• LOG S: -2.16
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5