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

• ChemBase编号: 576116
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c12n(c(cn1)CC(=O)NC(c1c(cc(cc1)C)C)c1cnccc1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NC(c1ccc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C24H24N4O/c1-16-8-9-21(18(3)12-16)23(19-7-4-10-25-14-19)27-22(29)13-20-15-26-24-17(2)6-5-11-28(20)24/h4-12,14-15,23H,13H2,1-3H3,(H,27,29)
• InChIKey: LZLZOJDCHIEDBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.047364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7069218
• LogD (pH = 7.4): 3.5131466
• Log P: 3.5653374
• 摩尔折射率: 115.7025 cm^3
• 极化性: 43.601845 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.4
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5