N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 604520
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c12n(c(CC(=O)N(C(c3nc(cs3)C)C)C)cn1)cccc2C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)Cc1cnc2n1cccc2C)C)C
• InChI: InChI=1S/C17H20N4OS/c1-11-6-5-7-21-14(9-18-16(11)21)8-15(22)20(4)13(3)17-19-12(2)10-23-17/h5-7,9-10,13H,8H2,1-4H3
• InChIKey: XASMMCGYPUABFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-methyl-2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83329767
• LogD (pH = 7.4): 1.5763987
• Log P: 1.6276965
• 摩尔折射率: 92.0117 cm^3
• 极化性: 34.599934 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 2.49
• LOG S: -3.72
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4