6-(azepan-1-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 566817
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: n1c2c(nc(c1N1CCCCCC1)NC(c1cn(nc1)C)C)non2
• Canonical SMILES: Cn1ncc(c1)C(Nc1nc2nonc2nc1N1CCCCCC1)C
• InChI: InChI=1S/C16H22N8O/c1-11(12-9-17-23(2)10-12)18-15-16(24-7-5-3-4-6-8-24)20-14-13(19-15)21-25-22-14/h9-11H,3-8H2,1-2H3,(H,18,19,21)
• InChIKey: YZPZVTDSCDBVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(azepan-1-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(1-azepanyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.039827
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1714363
• LogD (pH = 7.4): 2.171512
• Log P: 2.1715128
• 摩尔折射率: 110.8938 cm^3
• 极化性: 34.370853 Å^3
• 极化表面积: 97.79 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: 7
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.25
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 4