5-acetyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 648939
• 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)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1cnc2n1cccc2
• InChI: InChI=1S/C18H20N4O2/c1-11-16(12(2)20-17(11)13(3)23)18(24)21(4)10-14-9-19-15-7-5-6-8-22(14)15/h5-9,20H,10H2,1-4H3
• InChIKey: QLKDGYBREAPQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.46642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33380342
• LogD (pH = 7.4): 0.9469346
• Log P: 0.97253156
• 摩尔折射率: 94.5283 cm^3
• 极化性: 34.38033 Å^3
• 极化表面积: 70.47 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: 1.54
• LOG S: -3.79
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4