6-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 622700
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H16N4O2S/c1-2-10-5-9(6-12(19)16-10)13(20)15-7-11-8-18-3-4-21-14(18)17-11/h5-6,8H,2-4,7H2,1H3,(H,15,20)(H,16,19)
• InChIKey: KFMCSPZVOFODBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34361196
• LogD (pH = 7.4): 0.3849837
• Log P: 0.38565215
• 摩尔折射率: 83.5148 cm^3
• 极化性: 30.894257 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.17
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4