6-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 734720
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1nc(on1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CCN1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C14H16N4O2/c1-9(2)13-16-12(17-20-13)5-7-18-8-11-10(14(18)19)4-3-6-15-11/h3-4,6,9H,5,7-8H2,1-2H3
• InChIKey: ZXPPGFRFIGXQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.984637
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5054604
• LogD (pH = 7.4): 1.506045
• Log P: 1.5060525
• 摩尔折射率: 73.8862 cm^3
• 极化性: 27.255316 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 0.24
• LOG S: -2.7
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4