3-fluoro-8-methyl-N-[1-(thiophen-3-yl)propan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 742068
• 分子式: C16H16FN3OS
• 平均质量: 317.3811432
• 单一同位素质量: 317.09981137
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1nc2n(c1F)cccc2C)Cc1cscc1
• InChI: InChI=1S/C16H16FN3OS/c1-10-4-3-6-20-14(17)13(19-15(10)20)16(21)18-11(2)8-12-5-7-22-9-12/h3-7,9,11H,8H2,1-2H3,(H,18,21)
• InChIKey: JSALVWAIHDXYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-8-methyl-N-[1-(thiophen-3-yl)propan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-8-methyl-N-[1-(thiophen-3-yl)propan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-8-methyl-N-[1-methyl-2-(3-thienyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.97462
• LogD (pH = 7.4): 2.9747336
• Log P: 2.9747548
• 摩尔折射率: 85.6438 cm^3
• 极化性: 31.371283 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.89
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4