6-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 323904
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N5OS/c1-12-4-5-15-20-14(10-22(15)9-12)16(23)18-8-13-11-24-17(19-13)21-6-2-3-7-21/h4-5,9-11H,2-3,6-8H2,1H3,(H,18,23)
• InChIKey: GNKVUFQCEBWNSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.386531
• LogD (pH = 7.4): 2.3958464
• Log P: 2.3959665
• 摩尔折射率: 95.3224 cm^3
• 极化性: 34.90117 Å^3
• 极化表面积: 62.53 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: 1.47
• LOG S: -2.94
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4