N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 443788
• 分子式: C13H12N4O2S
• 平均质量: 288.32498
• 单一同位素质量: 288.06809664
• SMILES: c1(nc2n(c1)ccs2)C(=O)Nn1c(=O)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C13H12N4O2S/c1-8-5-9(2)17(11(18)6-8)15-12(19)10-7-16-3-4-20-13(16)14-10/h3-7H,1-2H3,(H,15,19)
• InChIKey: GJPMSJPEUFWBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.758346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9328474
• LogD (pH = 7.4): 0.932859
• Log P: 0.9328762
• 摩尔折射率: 88.7652 cm^3
• 极化性: 27.784685 Å^3
• 极化表面积: 66.71 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: 2.32
• LOG S: -3.28
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 2