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

• ChemBase编号: 776762
• 分子式: C17H14N6OS
• 平均质量: 350.39766
• 单一同位素质量: 350.0949801
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H14N6OS/c1-11-3-4-14-22-13(9-23(14)8-11)16(24)20-7-12-10-25-17(21-12)15-18-5-2-6-19-15/h2-6,8-10H,7H2,1H3,(H,20,24)
• InChIKey: FUQUVMVCTLWWAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.42579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.120909
• LogD (pH = 7.4): 2.12993
• Log P: 2.1300464
• 摩尔折射率: 115.9203 cm^3
• 极化性: 34.98542 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.28
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4