N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 546741
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1c(onc1CNc1nc(nc2c1CNC2)c1cnccc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C18H19N7O2/c1-3-11(7-19-5-1)16-22-13-9-20-8-12(13)17(24-16)21-10-15-23-18(27-25-15)14-4-2-6-26-14/h1,3,5,7,14,20H,2,4,6,8-10H2,(H,21,22,24)
• InChIKey: BYRROKTVWAETOQ-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}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-(3-pyridinyl)-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.761885
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.79407036
• LogD (pH = 7.4): 0.8969268
• Log P: 1.3378317
• 摩尔折射率: 110.684 cm^3
• 极化性: 37.430077 Å^3
• 极化表面积: 110.88 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: 8
• 质子供体: 2
• Log P: -1.66
• LOG S: -0.75
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 5