N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 609263
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1ccc2n(c1)cc(n2)C)C
• InChI: InChI=1S/C18H20N4O2/c1-11-7-12(2)21-18(24-4)15(11)8-19-17(23)14-5-6-16-20-13(3)9-22(16)10-14/h5-7,9-10H,8H2,1-4H3,(H,19,23)
• InChIKey: RLLWRYLENRASTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.866835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8712727
• LogD (pH = 7.4): 1.5322772
• Log P: 1.5536145
• 摩尔折射率: 93.3681 cm^3
• 极化性: 34.47687 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.61
• LOG S: -3.79
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4