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

• ChemBase编号: 428720
• 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)c1nccnc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H14N6OS/c1-11-2-3-15-22-14(9-23(15)8-11)16(24)20-6-12-10-25-17(21-12)13-7-18-4-5-19-13/h2-5,7-10H,6H2,1H3,(H,20,24)
• InChIKey: FRMRIWLWGTYOFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.164093
• LogD (pH = 7.4): 1.1730356
• Log P: 1.173151
• 摩尔折射率: 104.2953 cm^3
• 极化性: 35.62857 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: 2.3
• LOG S: -3.72
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4