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

• ChemBase编号: 750344
• 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)c1ccc(cc1)CCO)NCc1ncccc1
• Canonical SMILES: OCCc1ccc(cc1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4O/c26-12-9-15-4-6-16(7-5-15)19-13-20(25-21-18(19)8-11-23-21)24-14-17-3-1-2-10-22-17/h1-8,10-11,13,26H,9,12,14H2,(H2,23,24,25)
• InChIKey: ODUTYIADOZJPGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.986349
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3690476
• LogD (pH = 7.4): 3.0238895
• Log P: 3.0458424
• 摩尔折射率: 104.0881 cm^3
• 极化性: 40.877087 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.39
• LOG S: -2.45
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6