N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 779659
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1sc(nc1C)CC
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C
• InChI: InChI=1S/C21H20N4OS/c1-3-20-23-14(2)18(27-20)11-22-21(26)16-9-10-19-24-17(13-25(19)12-16)15-7-5-4-6-8-15/h4-10,12-13H,3,11H2,1-2H3,(H,22,26)
• InChIKey: TUUXEWUCZUJKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.05702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.145879
• LogD (pH = 7.4): 3.334553
• Log P: 3.3376176
• 摩尔折射率: 107.9399 cm^3
• 极化性: 41.63685 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.21
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5