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

• ChemBase编号: 859201
• 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)NCc1cnccc1
• Canonical SMILES: OCCc1ccc(cc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4O/c26-11-8-15-3-5-17(6-4-15)19-12-20(25-21-18(19)7-10-23-21)24-14-16-2-1-9-22-13-16/h1-7,9-10,12-13,26H,8,11,14H2,(H2,23,24,25)
• InChIKey: CRVXNHUTEDBOIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.986704
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.209239
• LogD (pH = 7.4): 2.9407184
• Log P: 2.9643705
• 摩尔折射率: 104.6103 cm^3
• 极化性: 40.876232 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