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

• ChemBase编号: 543896
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: [nH]1c2c(nc1CC)cc(c1c3c(nc(c1)NCCO)[nH]cc3)cn2
• Canonical SMILES: OCCNc1cc(c2cnc3c(c2)nc([nH]3)CC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18N6O/c1-2-14-21-13-7-10(9-20-17(13)22-14)12-8-15(18-5-6-24)23-16-11(12)3-4-19-16/h3-4,7-9,24H,2,5-6H2,1H3,(H2,18,19,23)(H,20,21,22)
• InChIKey: ORDURWFCBNREBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(4-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]ethanol
• 别名: 2-{[4-(2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol

理论计算性质

JChem

• LogD (pH = 5.5): 0.9690121
• LogD (pH = 7.4): 1.4917172
• Log P: 1.5058048
• 摩尔折射率: 92.6498 cm^3
• 极化性: 36.741188 Å^3
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.229006
• 质子受体: 5
• 质子供体: 4

Provided by Chembridge

• Log P: 1.59
• LOG S: -4.02
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 4