3-fluoro-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 791500
• 分子式: C17H13FN4OS2
• 平均质量: 372.4397232
• 单一同位素质量: 372.05148128
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1F)cccc2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H13FN4OS2/c1-21(9-11-10-25-16(19-11)12-5-4-8-24-12)17(23)14-15(18)22-7-3-2-6-13(22)20-14/h2-8,10H,9H2,1H3
• InChIKey: MOQLYLOPGNTMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.741416
• LogD (pH = 7.4): 2.741513
• Log P: 2.7415144
• 摩尔折射率: 105.8974 cm^3
• 极化性: 35.870678 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 2.26
• LOG S: -3.85
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4