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

• ChemBase编号: 670568
• 分子式: C18H19FN8OS
• 平均质量: 414.4598632
• 单一同位素质量: 414.13865649
• SMILES: n1c2c(nc(c1N1CCSCC1)N(CCc1nc3c([nH]1)ccc(c3)F)C)non2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(c1nc2nonc2nc1N1CCSCC1)C
• InChI: InChI=1S/C18H19FN8OS/c1-26(5-4-14-20-12-3-2-11(19)10-13(12)21-14)17-18(27-6-8-29-9-7-27)23-16-15(22-17)24-28-25-16/h2-3,10H,4-9H2,1H3,(H,20,21)
• InChIKey: WGMYMQQMDZIVHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.507279
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1521382
• LogD (pH = 7.4): 2.7487237
• Log P: 2.7677066
• 摩尔折射率: 113.5768 cm^3
• 极化性: 40.919044 Å^3
• 极化表面积: 99.86 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: 6
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.72
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 5