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

• ChemBase编号: 444981
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: c12nc(c(nc1non2)NCCc1cn(nc1)C)N1CCCCCC1
• Canonical SMILES: Cn1ncc(c1)CCNc1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C16H22N8O/c1-23-11-12(10-18-23)6-7-17-15-16(24-8-4-2-3-5-9-24)20-14-13(19-15)21-25-22-14/h10-11H,2-9H2,1H3,(H,17,19,21)
• InChIKey: OLHFZKNZNNONRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-[2-(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-[2-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(1-azepanyl)-N-[2-(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: 18.114223
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0434797
• LogD (pH = 7.4): 2.0435975
• Log P: 2.043599
• 摩尔折射率: 111.23 cm^3
• 极化性: 34.29985 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: 4.36
• LOG S: -4.51
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5