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

• ChemBase编号: 864176
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(oc(n1)C)c1ccc(c2c3c(nc(c2)NCCO)[nH]cc3)cc1
• Canonical SMILES: OCCNc1cc(c2ccc(cc2)c2nnc(o2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H17N5O2/c1-11-22-23-18(25-11)13-4-2-12(3-5-13)15-10-16(19-8-9-24)21-17-14(15)6-7-20-17/h2-7,10,24H,8-9H2,1H3,(H2,19,20,21)
• InChIKey: CIVRRAHCAZFGQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.936374
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8125897
• LogD (pH = 7.4): 1.3600836
• Log P: 1.3754312
• 摩尔折射率: 107.3439 cm^3
• 极化性: 37.516155 Å^3
• 极化表面积: 99.86 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: 5
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.21
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 5