2-({4-[5-(piperidine-1-carbonyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol

• ChemBase编号: 703898
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(oc(c2c3c(nc(c2)NCCO)[nH]cc3)cc1)C(=O)N1CCCCC1
• Canonical SMILES: OCCNc1cc(c2ccc(o2)C(=O)N2CCCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H22N4O3/c24-11-8-20-17-12-14(13-6-7-21-18(13)22-17)15-4-5-16(26-15)19(25)23-9-2-1-3-10-23/h4-7,12,24H,1-3,8-11H2,(H2,20,21,22)
• InChIKey: WMSMBPJSQPPQTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[5-(piperidine-1-carbonyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({4-[5-(piperidine-1-carbonyl)furan-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol
• 别名: 2-({4-[5-(piperidin-1-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol

理论计算性质

JChem

• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.719494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3173963
• LogD (pH = 7.4): 1.3739884
• Log P: 1.3747628
• 摩尔折射率: 100.1582 cm^3
• 极化性: 38.553757 Å^3

Provided by Chembridge

• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.3