N-[(3-methyloxetan-3-yl)methyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 668261
• 分子式: C13H18N6O2S
• 平均质量: 322.38602
• 单一同位素质量: 322.12119485
• SMILES: c12nc(c(nc1non2)NCC1(COC1)C)N1CCSCC1
• Canonical SMILES: CC1(COC1)CNc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C13H18N6O2S/c1-13(7-20-8-13)6-14-11-12(19-2-4-22-5-3-19)16-10-9(15-11)17-21-18-10/h2-8H2,1H3,(H,14,15,17)
• InChIKey: GUVGRUFRLJSTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyloxetan-3-yl)methyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[(3-methyloxetan-3-yl)methyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[(3-methyl-3-oxetanyl)methyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.745287
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8912939
• LogD (pH = 7.4): 0.8912939
• Log P: 0.8912939
• 摩尔折射率: 89.7577 cm^3
• 极化性: 31.1266 Å^3
• 极化表面积: 89.2 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: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.18
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 4