N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 428524
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CC(c1cn2c(n1)scc2)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C15H16N4O2S/c1-8-6-9(2)16-13(20)12(8)14(21)17-10(3)11-7-19-4-5-22-15(19)18-11/h4-7,10H,1-3H3,(H,16,20)(H,17,21)
• InChIKey: QACSNFJPXTWZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.027674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6524039
• LogD (pH = 7.4): 0.6607868
• Log P: 0.6609866
• 摩尔折射率: 96.9783 cm^3
• 极化性: 31.639202 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.99
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3