1-(3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethan-1-ol

• ChemBase编号: 480200
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(O)C)ccc1)NCc1ncccc1
• Canonical SMILES: CC(c1cccc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C21H20N4O/c1-14(26)15-5-4-6-16(11-15)19-12-20(25-21-18(19)8-10-23-21)24-13-17-7-2-3-9-22-17/h2-12,14,26H,13H2,1H3,(H2,23,24,25)
• InChIKey: HJVUNWCBIYHENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethan-1-ol
• IUPAC传统名: 1-(3-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethanol
• 别名: 1-(3-{6-[(2-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.576716
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5424037
• LogD (pH = 7.4): 3.1547625
• Log P: 3.1737564
• 摩尔折射率: 103.7519 cm^3
• 极化性: 40.954456 Å^3
• 极化表面积: 73.83 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: 3
• 质子供体: 3
• Log P: 2.41
• LOG S: -2.47
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5