N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 663483
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C20H19N5O/c1-15-7-8-19-22-18(13-25(19)11-15)20(26)23-17(12-24-10-9-21-14-24)16-5-3-2-4-6-16/h2-11,13-14,17H,12H2,1H3,(H,23,26)
• InChIKey: ZIHJJNNKNMFYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7232275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8841082
• LogD (pH = 7.4): 2.357443
• Log P: 2.4243045
• 摩尔折射率: 100.804 cm^3
• 极化性: 37.571014 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5