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

• ChemBase编号: 708921
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c12n(c(cn1)CNC(=O)Cc1nc(sc1)C)cccc2C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C15H16N4OS/c1-10-4-3-5-19-13(8-17-15(10)19)7-16-14(20)6-12-9-21-11(2)18-12/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)
• InChIKey: UUDYXQQDDDWLSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.882905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37555033
• LogD (pH = 7.4): 1.0955343
• Log P: 1.1396346
• 摩尔折射率: 82.7713 cm^3
• 极化性: 30.926382 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: 1.12
• LOG S: -2.35
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4