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

• ChemBase编号: 722474
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(c2c(nc(n1)C)CNC2)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nc(C)nc2c1CNC2
• InChI: InChI=1S/C15H21N7O/c1-10-17-13-8-16-7-12(13)15(18-10)22-5-3-21(4-6-22)9-14-19-11(2)23-20-14/h16H,3-9H2,1-2H3
• InChIKey: AQGNDSTWFPSHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 2-methyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1075866
• LogD (pH = 7.4): 0.57200885
• Log P: 0.8811772
• 摩尔折射率: 88.5994 cm^3
• 极化性: 32.420033 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.97
• LOG S: -0.97
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 3