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

• ChemBase编号: 688209
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(C(C)C)ccc1)NCCO
• Canonical SMILES: OCCNc1cc(c2cccc(n2)C(C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H20N4O/c1-11(2)14-4-3-5-15(20-14)13-10-16(18-8-9-22)21-17-12(13)6-7-19-17/h3-7,10-11,22H,8-9H2,1-2H3,(H2,18,19,21)
• InChIKey: PBXIDFWCXNRFNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.769697
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5967605
• LogD (pH = 7.4): 2.7861638
• Log P: 2.7892265
• 摩尔折射率: 88.14 cm^3
• 极化性: 34.950573 Å^3
• 极化表面积: 73.83 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: 2.42
• LOG S: -3.43
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5