6-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 574270
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H20N4O/c1-14-7-8-19-22-17(13-23(19)12-14)20(25)21-9-10-24-15(2)11-16-5-3-4-6-18(16)24/h3-8,11-13H,9-10H2,1-2H3,(H,21,25)
• InChIKey: FVZFCANZMUFCNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(2-methylindol-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.655954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0477831
• LogD (pH = 7.4): 3.0567422
• Log P: 3.0568578
• 摩尔折射率: 99.8026 cm^3
• 极化性: 38.148483 Å^3
• 极化表面积: 51.33 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: 3.8
• LOG S: -5.98
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 4