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

• ChemBase编号: 751898
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(onc1C)c1cnc(c2c3c(nc(c2)NCCO)[nH]cc3)cc1
• Canonical SMILES: OCCNc1cc(c2ccc(cn2)c2onc(n2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H16N6O2/c1-10-21-17(25-23-10)11-2-3-14(20-9-11)13-8-15(18-6-7-24)22-16-12(13)4-5-19-16/h2-5,8-9,24H,6-7H2,1H3,(H2,18,19,22)
• InChIKey: DTADUODBYZESQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.769079
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7685953
• LogD (pH = 7.4): 1.895757
• Log P: 1.8976544
• 摩尔折射率: 104.6892 cm^3
• 极化性: 36.62342 Å^3
• 极化表面积: 112.75 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: 6
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.61
• 极化表面积: 112.75 Å^2
• 可自由旋转的化学键: 5