N-benzyl-3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 854815
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(n2c(n1)cccc2)CN1C(C=CC1)CO)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: OCC1C=CCN1Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-24(14-17-8-3-2-4-9-17)22(28)21-19(15-25-12-7-10-18(25)16-27)26-13-6-5-11-20(26)23-21/h2-11,13,18,27H,12,14-16H2,1H3
• InChIKey: FZWOOOQLNSDEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-{[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.069221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2732013
• LogD (pH = 7.4): 1.617258
• Log P: 1.754619
• 摩尔折射率: 111.7811 cm^3
• 极化性: 41.62359 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.19
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6