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

• ChemBase编号: 533879
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: n1c(nc2c(c1NCCOc1nonc1C)CNC2)c1cnccc1
• Canonical SMILES: Cc1nonc1OCCNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C16H17N7O2/c1-10-16(23-25-22-10)24-6-5-19-15-12-8-18-9-13(12)20-14(21-15)11-3-2-4-17-7-11/h2-4,7,18H,5-6,8-9H2,1H3,(H,19,20,21)
• InChIKey: ZYRXDFXBIKILGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.076746
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.1735692
• LogD (pH = 7.4): 0.5180496
• Log P: 0.9601984
• 摩尔折射率: 103.592 cm^3
• 极化性: 34.39969 Å^3
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.41
• LOG S: -1.63
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 6