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

• ChemBase编号: 437082
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c12nc(cc(c1cc[nH]2)c1nccc(c1)CO)NCCO
• Canonical SMILES: OCCNc1nc2[nH]ccc2c(c1)c1nccc(c1)CO
• InChI: InChI=1S/C15H16N4O2/c20-6-5-17-14-8-12(11-2-4-18-15(11)19-14)13-7-10(9-21)1-3-16-13/h1-4,7-8,20-21H,5-6,9H2,(H2,17,18,19)
• InChIKey: IAMHVWMGBPVFAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.469208
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.47883978
• LogD (pH = 7.4): 0.644379
• Log P: 0.6469846
• 摩尔折射率: 81.163 cm^3
• 极化性: 31.92681 Å^3
• 极化表面积: 94.06 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: 4
• Log P: -0.1
• LOG S: -1.19
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 5