N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 697944
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C17H20N4OS/c1-4-13-15(23-12(3)20-13)10-18-17(22)9-14-11(2)19-16-7-5-6-8-21(14)16/h5-8H,4,9-10H2,1-3H3,(H,18,22)
• InChIKey: CLZZDPIRQHKBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.136629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61414135
• LogD (pH = 7.4): 1.3102629
• Log P: 1.3360785
• 摩尔折射率: 91.6961 cm^3
• 极化性: 34.520546 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: 1.83
• LOG S: -3.16
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5