4-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 408767
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H20N4OS/c1-10(2)17-19-12(4)15(23-17)16(22)18-7-13-9-21-8-11(3)5-6-14(21)20-13/h5-6,8-10H,7H2,1-4H3,(H,18,22)
• InChIKey: CKSODUKEOISGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.698529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7043742
• LogD (pH = 7.4): 2.4151676
• Log P: 2.4424214
• 摩尔折射率: 92.2692 cm^3
• 极化性: 34.323994 Å^3
• 极化表面积: 59.29 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: 2.76
• LOG S: -3.95
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4