N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 334655
• 分子式: C15H20N8O2
• 平均质量: 344.3717
• 单一同位素质量: 344.17092192
• SMILES: n1c2c(nc(c1N1CCOCC1)N(Cc1cn(nc1)C)CC)non2
• Canonical SMILES: CCN(c1nc2nonc2nc1N1CCOCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C15H20N8O2/c1-3-22(10-11-8-16-21(2)9-11)14-15(23-4-6-24-7-5-23)18-13-12(17-14)19-25-20-13/h8-9H,3-7,10H2,1-2H3
• InChIKey: SFSOILLCPDWPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.2334961
• LogD (pH = 7.4): 1.2335752
• Log P: 1.2335762
• 摩尔折射率: 107.7899 cm^3
• 极化性: 33.281 Å^3
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.77
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 4