1-(2-hydroxy-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethan-1-one

• ChemBase编号: 770844
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)C)c(cc1)O)NCc1cnccc1
• Canonical SMILES: CC(=O)c1cc(ccc1O)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H18N4O2/c1-13(26)17-9-15(4-5-19(17)27)18-10-20(25-21-16(18)6-8-23-21)24-12-14-3-2-7-22-11-14/h2-11,27H,12H2,1H3,(H2,23,24,25)
• InChIKey: PXJOVURLWRDWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-hydroxy-5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethanone
• 别名: 1-(2-hydroxy-5-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 8.941206
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5829074
• LogD (pH = 7.4): 3.3104362
• Log P: 3.3471413
• 摩尔折射率: 105.4231 cm^3
• 极化性: 40.953217 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 2.95
• LOG S: -2.45
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5