4-[2-(dimethylamino)acetamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide

• ChemBase编号: 577354
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(NC(=O)CN(C)C)cc1
• Canonical SMILES: CN(CC(=O)Nc1ccc(cc1)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C18H23N5O2/c1-22(2)12-17(24)20-14-8-6-13(7-9-14)18(25)21-16-11-19-15-5-3-4-10-23(15)16/h6-9,11H,3-5,10,12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: PFKOPLMMZVZCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)acetamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC传统名: 4-[2-(dimethylamino)acetamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• 别名: 4-[(N,N-dimethylglycyl)amino]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.841827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1034862
• LogD (pH = 7.4): 0.97288555
• Log P: 1.1834729
• 摩尔折射率: 98.9253 cm^3
• 极化性: 36.32961 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.03
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5