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

• ChemBase编号: 732654
• 分子式: C13H17N7O3
• 平均质量: 319.31918
• 单一同位素质量: 319.13928744
• SMILES: n1c2c(nc(c1N1CCOCC1)N1CCN(C=O)CC1)non2
• Canonical SMILES: O=CN1CCN(CC1)c1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C13H17N7O3/c21-9-18-1-3-19(4-2-18)12-13(20-5-7-22-8-6-20)15-11-10(14-12)16-23-17-11/h9H,1-8H2
• InChIKey: JYRRNIVCUPUZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine-1-carbaldehyde
• 别名: 4-[6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.25024977
• LogD (pH = 7.4): -0.2502497
• Log P: -0.2502497
• 摩尔折射率: 85.3561 cm^3
• 极化性: 29.374708 Å^3
• 极化表面积: 100.72 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: 7
• 质子供体: 0
• Log P: 0.21
• LOG S: 0.98
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 2