N-[1-(4-methanesulfonylphenyl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 637684
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H21N3O3S/c1-4-16(14-6-8-15(9-7-14)26(3,24)25)21-19(23)17-12-22-11-13(2)5-10-18(22)20-17/h5-12,16H,4H2,1-3H3,(H,21,23)
• InChIKey: NEROMRQIOFTWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.71
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.11

JChem

• 摩尔折射率: 102.1397 cm^3
• 极化性: 38.993866 Å^3
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.678824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.227968
• LogD (pH = 7.4): 2.2369013
• Log P: 2.2370167