N-benzyl-6-(3,4-dimethylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 643111
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c2c(nc(c1N1CC(N(CC1)C)C)NCc1ccccc1)non2
• Canonical SMILES: CN1CCN(CC1C)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C17H21N7O/c1-12-11-24(9-8-23(12)2)17-16(18-10-13-6-4-3-5-7-13)19-14-15(20-17)22-25-21-14/h3-7,12H,8-11H2,1-2H3,(H,18,19,21)
• InChIKey: IXUPSGXGJRODBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-(3,4-dimethylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-benzyl-6-(3,4-dimethylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-benzyl-6-(3,4-dimethyl-1-piperazinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.717981
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.27463517
• LogD (pH = 7.4): 1.9241902
• Log P: 2.2958376
• 摩尔折射率: 101.2975 cm^3
• 极化性: 35.436684 Å^3
• 极化表面积: 83.21 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: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.43
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 4