{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinolin-3-yl}methanol

• ChemBase编号: 749674
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(c2nc3c(cc2CO)cccc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: OCc1cc2ccccc2nc1N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C20H22N4O/c1-13(2)7-19-21-9-16-10-24(11-18(16)22-19)20-15(12-25)8-14-5-3-4-6-17(14)23-20/h3-6,8-9,13,25H,7,10-12H2,1-2H3
• InChIKey: TXCWTULGGQPFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinolin-3-yl}methanol
• IUPAC传统名: {2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinolin-3-yl}methanol
• 别名: [2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)quinolin-3-yl]methanol

理论计算性质

JChem

• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.645069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.58915
• LogD (pH = 7.4): 3.793209
• Log P: 3.7965653
• 摩尔折射率: 99.2475 cm^3
• 极化性: 38.591064 Å^3

Provided by Chembridge

• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.03