4-(1-ethyl-1H-imidazol-5-yl)-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase编号: 326886
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: c12c(C(c3n(cnc3)CC)CC(=O)N1)c(ns2)C
• Canonical SMILES: CCn1cncc1C1CC(=O)Nc2c1c(C)ns2
• InChI: InChI=1S/C12H14N4OS/c1-3-16-6-13-5-9(16)8-4-10(17)14-12-11(8)7(2)15-18-12/h5-6,8H,3-4H2,1-2H3,(H,14,17)
• InChIKey: MUYBWKYUTUEEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-5-yl)-3-methyl-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC传统名: 4-(3-ethylimidazol-4-yl)-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• 别名: 4-(1-ethyl-1H-imidazol-5-yl)-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 10.221577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018468974
• LogD (pH = 7.4): 0.46990547
• Log P: 0.50848293
• 摩尔折射率: 71.0765 cm^3
• 极化性: 25.936699 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.9
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2