N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 771874
• 分子式: C14H11N7O
• 平均质量: 293.28344
• 单一同位素质量: 293.10250801
• SMILES: c1(nc(on1)CNc1nc2[nH]ccc2cc1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)c1noc(n1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H11N7O/c1-5-15-13(16-6-1)14-20-11(22-21-14)8-18-10-3-2-9-4-7-17-12(9)19-10/h1-7H,8H2,(H2,17,18,19)
• InChIKey: ZDKWOFSCQQFPTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.501755
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5993472
• LogD (pH = 7.4): 2.2176077
• Log P: 2.2363775
• 摩尔折射率: 102.3535 cm^3
• 极化性: 29.521027 Å^3
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.1
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 4