{2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 445277
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(nc2c(cc1CO)cccc2C)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: OCc1cc2cccc(c2nc1c1cc(NC2CCCC2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C23H24N4O/c1-14-5-4-6-15-11-16(13-28)22(27-21(14)15)19-12-20(25-17-7-2-3-8-17)26-23-18(19)9-10-24-23/h4-6,9-12,17,28H,2-3,7-8,13H2,1H3,(H2,24,25,26)
• InChIKey: ATDNBYWJQJJJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-8-methylquinolin-3-yl}methanol
• 别名: {2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-8-methylquinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.60353
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.4335628
• LogD (pH = 7.4): 4.5783176
• Log P: 4.580537
• 摩尔折射率: 112.4033 cm^3
• 极化性: 45.492626 Å^3
• 极化表面积: 73.83 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: 3
• 质子供体: 3
• Log P: 3.9
• LOG S: -6.36
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4