2-({4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol

• ChemBase编号: 695696
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(nc2c(cc1CO)cccc2C)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2nc3c(C)cccc3cc2CO)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H20N4O2/c1-12-3-2-4-13-9-14(11-26)19(24-18(12)13)16-10-17(21-7-8-25)23-20-15(16)5-6-22-20/h2-6,9-10,25-26H,7-8,11H2,1H3,(H2,21,22,23)
• InChIKey: WWSITFZRICSTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol
• 别名: 2-({4-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.560698
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.3856146
• LogD (pH = 7.4): 2.5334573
• Log P: 2.535733
• 摩尔折射率: 102.2824 cm^3
• 极化性: 41.260876 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: 1.63
• LOG S: -4.24
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 5