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

• ChemBase编号: 586406
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCN(c3nccnc3)CC1)non2
• Canonical SMILES: C1CCCN(CC1)c1nc2nonc2nc1N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H23N9O/c1-2-4-8-26(7-3-1)17-18(22-16-15(21-17)23-28-24-16)27-11-9-25(10-12-27)14-13-19-5-6-20-14/h5-6,13H,1-4,7-12H2
• InChIKey: GBQMTQFZTNSABT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 2.1351151
• LogD (pH = 7.4): 2.1352215
• Log P: 2.135223
• 摩尔折射率: 109.7421 cm^3
• 极化性: 38.11684 Å^3
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.86
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3