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

• ChemBase编号: 372969
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cn2c(n1)ccc(c2)C)Cc1cscc1
• InChI: InChI=1S/C16H17N3OS/c1-11-3-4-15-18-14(9-19(15)8-11)16(20)17-12(2)7-13-5-6-21-10-13/h3-6,8-10,12H,7H2,1-2H3,(H,17,20)
• InChIKey: LZOVUVCGBBWUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(thiophen-3-yl)propan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(thiophen-3-yl)propan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[1-methyl-2-(3-thienyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7725315
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9342246
• LogD (pH = 7.4): 2.9431734
• Log P: 2.9432888
• 摩尔折射率: 85.4729 cm^3
• 极化性: 31.661983 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: 2.9
• LOG S: -3.86
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4