N-[1-(2,4-dimethylphenyl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 697258
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NC(c1c(cc(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(cc1C)C)NC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C19H21N3O/c1-4-17(16-7-5-13(2)11-14(16)3)21-19(23)15-6-8-18-20-9-10-22(18)12-15/h5-12,17H,4H2,1-3H3,(H,21,23)
• InChIKey: FHRFYQGAZWPEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethylphenyl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[1-(2,4-dimethylphenyl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[1-(2,4-dimethylphenyl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.378223
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8932726
• LogD (pH = 7.4): 3.4994957
• Log P: 3.524279
• 摩尔折射率: 93.5493 cm^3
• 极化性: 34.76868 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: 3.93
• LOG S: -4.8
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4