1-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-1-methyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 785564
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n12c(cnc1cccc2)CN(Cc1n(cc(c1)C(=O)C)C)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C17H20N4O/c1-13(22)14-8-15(20(3)10-14)11-19(2)12-16-9-18-17-6-4-5-7-21(16)17/h4-10H,11-12H2,1-3H3
• InChIKey: YENJQGOQSLADLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-1-methyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-1-methylpyrrol-3-yl}ethanone
• 别名: 1-(5-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.89689
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.102409504
• LogD (pH = 7.4): 1.0488917
• Log P: 1.1266292
• 摩尔折射率: 88.905 cm^3
• 极化性: 33.133163 Å^3
• 极化表面积: 42.54 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: 0
• Log P: 1.42
• LOG S: -1.57
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 5