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

• ChemBase编号: 530033
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12c([nH]cc2)nccc1c1ccc(C(CN2CCOCC2)O)cc1
• Canonical SMILES: OC(c1ccc(cc1)c1ccnc2c1cc[nH]2)CN1CCOCC1
• InChI: InChI=1S/C19H21N3O2/c23-18(13-22-9-11-24-12-10-22)15-3-1-14(2-4-15)16-5-7-20-19-17(16)6-8-21-19/h1-8,18,23H,9-13H2,(H,20,21)
• InChIKey: AHHRGXORQVZYDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56071156
• LogD (pH = 7.4): 1.8546286
• Log P: 1.9615842
• 摩尔折射率: 93.6561 cm^3
• 极化性: 38.11514 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.65
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4