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

• ChemBase编号: 597212
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c2c(nc(c1)NCCO)[nH]cc2)c1c(C(=O)C)cccc1
• Canonical SMILES: OCCNc1cc(c2ccccc2C(=O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17N3O2/c1-11(22)12-4-2-3-5-13(12)15-10-16(18-8-9-21)20-17-14(15)6-7-19-17/h2-7,10,21H,8-9H2,1H3,(H2,18,19,20)
• InChIKey: XZLBDIWATOCKIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.88183
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3771071
• LogD (pH = 7.4): 1.7943438
• Log P: 1.8038039
• 摩尔折射率: 87.2788 cm^3
• 极化性: 34.12144 Å^3
• 极化表面积: 78.01 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: 1.57
• LOG S: -2.69
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5