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

• ChemBase编号: 764708
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C19H21N3O3S/c1-4-17(14-5-8-16(9-6-14)26(3,24)25)21-19(23)15-7-10-18-20-13(2)11-22(18)12-15/h5-12,17H,4H2,1-3H3,(H,21,23)
• InChIKey: NIXOMTFAQYCHTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.284988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8141447
• LogD (pH = 7.4): 1.4481792
• Log P: 1.469115
• 摩尔折射率: 102.062 cm^3
• 极化性: 38.990025 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 5