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

• ChemBase编号: 706856
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCN(Cc3cnccc3)CC1)non2
• Canonical SMILES: C1CCCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H26N8O/c1-2-4-9-27(8-3-1)19-20(23-18-17(22-19)24-29-25-18)28-12-10-26(11-13-28)15-16-6-5-7-21-14-16/h5-7,14H,1-4,8-13,15H2
• InChIKey: BUMAUMSXHIYPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• IUPAC传统名: 1-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• 别名: 5-(1-azepanyl)-6-[4-(3-pyridinylmethyl)-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): 1.1313392
• LogD (pH = 7.4): 2.460251
• Log P: 2.5917907
• 摩尔折射率: 115.6996 cm^3
• 极化性: 41.18267 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: 3.95
• LOG S: -2.54
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4