1-(6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)azepane

• ChemBase编号: 700041
• 分子式: C21H28N8O
• 平均质量: 408.50002
• 单一同位素质量: 408.23860756
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCN(Cc3ncccc3C)CC1)non2
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C21H28N8O/c1-16-7-6-8-22-17(16)15-27-11-13-29(14-12-27)21-20(28-9-4-2-3-5-10-28)23-18-19(24-21)26-30-25-18/h6-8H,2-5,9-15H2,1H3
• InChIKey: GPYZVTJRHUKHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)azepane
• IUPAC传统名: 1-(6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)azepane
• 别名: 5-(1-azepanyl)-6-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.1904798
• LogD (pH = 7.4): 3.1401904
• Log P: 3.186684
• 摩尔折射率: 120.2186 cm^3
• 极化性: 42.944824 Å^3
• 极化表面积: 87.31 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: 0
• Log P: 4.39
• LOG S: -3.44
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4