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

• ChemBase编号: 678249
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1c2c(nc(c1N1CC(N(CC1)C)C)N1CCCCCC1)non2
• Canonical SMILES: CN1CCN(CC1C)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C16H25N7O/c1-12-11-23(10-9-21(12)2)16-15(22-7-5-3-4-6-8-22)17-13-14(18-16)20-24-19-13/h12H,3-11H2,1-2H3
• InChIKey: MEKWRFPBNZYCHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.48389778
• LogD (pH = 7.4): 2.1320345
• Log P: 2.501565
• 摩尔折射率: 97.6627 cm^3
• 极化性: 34.3441 Å^3
• 极化表面积: 74.42 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: 4.0
• LOG S: -1.6
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 2