N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 398240
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12n(c(cc(c2)C)C)cc(n1)CNC(=O)c1cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1cc(C)n2c(c1)nc(c2)CNC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C17H18N4O2/c1-10-4-12(3)21-9-14(20-15(21)5-10)8-18-17(23)13-6-11(2)19-16(22)7-13/h4-7,9H,8H2,1-3H3,(H,18,23)(H,19,22)
• InChIKey: OLDXOOWOYVKFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21072146
• LogD (pH = 7.4): 0.3591028
• Log P: 0.37595326
• 摩尔折射率: 90.7422 cm^3
• 极化性: 32.757587 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.14
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3