N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 622705
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H13N5O2S/c20-12-7-9(18-5-6-22-14(18)17-12)13(21)16-11-8-15-10-3-1-2-4-19(10)11/h5-8H,1-4H2,(H,16,21)
• InChIKey: SBUPSPNFRWHFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: 7-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3331995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.023179015
• LogD (pH = 7.4): 0.6077327
• Log P: 0.63557225
• 摩尔折射率: 84.6377 cm^3
• 极化性: 30.867853 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.9
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 2