4-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 726511
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCN(C=O)CCC1)non2
• Canonical SMILES: O=CN1CCCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C16H23N7O2/c24-12-21-6-5-9-23(11-10-21)16-15(22-7-3-1-2-4-8-22)17-13-14(18-16)20-25-19-13/h12H,1-11H2
• InChIKey: BXCGISNGPLEZNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-[6-(azepan-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde
• 别名: 4-[6-(1-azepanyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3231452
• LogD (pH = 7.4): 1.3231453
• Log P: 1.3231453
• 摩尔折射率: 97.89 cm^3
• 极化性: 34.091557 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.6
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 2