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

• ChemBase编号: 383868
• 分子式: C17H14N6O3
• 平均质量: 350.33146
• 单一同位素质量: 350.11273834
• SMILES: n1c(onc1C)c1cnc(c2c3c(nc(c2)NCC(=O)O)[nH]cc3)cc1
• Canonical SMILES: OC(=O)CNc1cc(c2ccc(cn2)c2onc(n2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H14N6O3/c1-9-21-17(26-23-9)10-2-3-13(19-7-10)12-6-14(20-8-15(24)25)22-16-11(12)4-5-18-16/h2-7H,8H2,1H3,(H,24,25)(H2,18,20,22)
• InChIKey: BIRFAOYYXFYQHJ-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)acetic acid
• IUPAC传统名: ({4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• 别名: N-{4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}glycine

理论计算性质

JChem

• Acid pKa: 3.9973876
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.64675844
• LogD (pH = 7.4): -0.94810045
• Log P: 0.91160315
• 摩尔折射率: 104.4815 cm^3
• 极化性: 36.52194 Å^3
• 极化表面积: 129.82 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: 7
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.15
• 极化表面积: 129.82 Å^2
• 可自由旋转的化学键: 5