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

• ChemBase编号: 684670
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(oc(n1)C)c1cc(c2c3c(nc(c2)NCCO)[nH]cc3)ccc1
• Canonical SMILES: OCCNc1nc2[nH]ccc2c(c1)c1cccc(c1)c1nnc(o1)C
• InChI: InChI=1S/C18H17N5O2/c1-11-22-23-18(25-11)13-4-2-3-12(9-13)15-10-16(19-7-8-24)21-17-14(15)5-6-20-17/h2-6,9-10,24H,7-8H2,1H3,(H2,19,20,21)
• InChIKey: HVJBPERZGQEVEY-UHFFFAOYSA-N

名称和登记号

名称

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

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.936713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7535377
• LogD (pH = 7.4): 1.356791
• Log P: 1.3754312
• 摩尔折射率: 107.3439 cm^3
• 极化性: 37.515137 Å^3
• 极化表面积: 99.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.3
• 极化表面积: 99.86 Å^2