6-methyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 785241
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C15H17N5OS/c1-10-4-5-13-18-12(9-20(13)8-10)14(21)16-6-11-7-17-15(22-3)19(11)2/h4-5,7-9H,6H2,1-3H3,(H,16,21)
• InChIKey: QNONUCUTRRQCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.652163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6914834
• LogD (pH = 7.4): 1.7938086
• Log P: 1.7952849
• 摩尔折射率: 89.1545 cm^3
• 极化性: 32.819664 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.05
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4