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

• ChemBase编号: 596973
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1c(onc1CNc1nc2[nH]ccc2cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H15N5O2/c1-2-10(20-7-1)14-18-12(19-21-14)8-16-11-4-3-9-5-6-15-13(9)17-11/h3-6,10H,1-2,7-8H2,(H2,15,16,17)
• InChIKey: HIFKYCMRNGXHEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.503319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2996715
• LogD (pH = 7.4): 1.9214141
• Log P: 1.9403985
• 摩尔折射率: 78.3673 cm^3
• 极化性: 29.00958 Å^3
• 极化表面积: 88.86 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.82
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 4