N6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 558755
• 分子式: C12H16N8O
• 平均质量: 288.30844
• 单一同位素质量: 288.14470717
• SMILES: c12nc(c(nc1non2)NCc1cn(nc1)CC)N(C)C
• Canonical SMILES: CCn1ncc(c1)CNc1nc2nonc2nc1N(C)C
• InChI: InChI=1S/C12H16N8O/c1-4-20-7-8(6-14-20)5-13-11-12(19(2)3)16-10-9(15-11)17-21-18-10/h6-7H,4-5H2,1-3H3,(H,13,15,17)
• InChIKey: JCWSNEDECXQUTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-[(1-ethylpyrazol-4-yl)methyl]-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.61141
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8167356
• LogD (pH = 7.4): 0.81681
• Log P: 0.8168109
• 摩尔折射率: 94.4806 cm^3
• 极化性: 27.772205 Å^3
• 极化表面积: 97.79 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: 7
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.11
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 3