7-hydroxy-2-(methylamino)-4H,5H-[1,3]thiazolo[4,5-b]pyridin-5-one

• ChemBase编号: 312283
• 分子式: C7H7N3O2S
• 平均质量: 197.21438
• 单一同位素质量: 197.02589748
• SMILES: c12c(c(cc(=O)[nH]2)O)sc(n1)NC
• Canonical SMILES: CNc1sc2c(n1)[nH]c(=O)cc2O
• InChI: InChI=1S/C7H7N3O2S/c1-8-7-10-6-5(13-7)3(11)2-4(12)9-6/h2H,1H3,(H3,8,9,10,11,12)
• InChIKey: VOVRAHNUMSFRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2-(methylamino)-4H,5H-[1,3]thiazolo[4,5-b]pyridin-5-one
• IUPAC传统名: 7-hydroxy-2-(methylamino)-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
• 别名: 7-hydroxy-2-(methylamino)[1,3]thiazolo[4,5-b]pyridin-5(4H)-one

登记号

• CAS号: 626226-54-8
• MDL号: MFCD20503041

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.00734431
• LogD (pH = 7.4): -1.5970128
• Log P: 0.38631332
• 摩尔折射率: 52.1446 cm^3
• 极化性: 17.670736 Å^3
• 极化表面积: 74.25 Å^2