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

• ChemBase编号: 530616
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(onc1CCNc1nc2[nH]ccc2cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17N5O2/c1-2-11(21-9-1)15-19-13(20-22-15)6-8-16-12-4-3-10-5-7-17-14(10)18-12/h3-5,7,11H,1-2,6,8-9H2,(H2,16,17,18)
• InChIKey: QAOBNZZLGDQJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.506654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4338672
• LogD (pH = 7.4): 2.108648
• Log P: 2.1311789
• 摩尔折射率: 83.0667 cm^3
• 极化性: 30.76888 Å^3
• 极化表面积: 88.86 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: 2
• Log P: 0.57
• LOG S: -1.87
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 5