N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-{3-methyl-2-oxo-2H,3H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 612843
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: C1(n2c(=NC1=O)cccc2)(CC(=O)N(Cc1c(nccc1)Cl)C)C
• Canonical SMILES: CN(C(=O)CC1(C)C(=O)N=c2n1cccc2)Cc1cccnc1Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-17(16(24)20-13-7-3-4-9-22(13)17)10-14(23)21(2)11-12-6-5-8-19-15(12)18/h3-9H,10-11H2,1-2H3
• InChIKey: BABSXVXIVPBEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-{3-methyl-2-oxo-2H,3H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-{3-methyl-2-oxoimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-(3-methyl-2-oxo-2,3-dihydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.651108
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.82947254
• LogD (pH = 7.4): 0.8294836
• Log P: 0.82948375
• 摩尔折射率: 93.3839 cm^3
• 极化性: 34.70249 Å^3
• 极化表面积: 65.87 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: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.29
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4