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

• ChemBase编号: 819633
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)C)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cn2)C(=O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H16N4O2/c1-10(22)11-2-3-14(19-9-11)13-8-15(17-6-7-21)20-16-12(13)4-5-18-16/h2-5,8-9,21H,6-7H2,1H3,(H2,17,18,20)
• InChIKey: KEHICRBCPVQQQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.711901
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8351508
• LogD (pH = 7.4): 0.96994185
• Log P: 0.9719819
• 摩尔折射率: 84.7499 cm^3
• 极化性: 33.21064 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: 0.91
• LOG S: -2.14
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5