5-acetyl-2,4-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 691704
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H20N4O2/c1-10-5-6-15-21-14(9-22(15)8-10)7-19-18(24)16-11(2)17(13(4)23)20-12(16)3/h5-6,8-9,20H,7H2,1-4H3,(H,19,24)
• InChIKey: LCPUKEROKXBELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.506423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6857513
• LogD (pH = 7.4): 1.3964664
• Log P: 1.4237477
• 摩尔折射率: 94.2731 cm^3
• 极化性: 34.30327 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.75
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4