3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 527365
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1C(C=CC1)CO)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OCC1C=CCN1Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H28N4O2/c1-18-8-6-14-28-21(16-27-13-7-11-20(27)17-29)22(25-23(18)28)24(30)26(2)15-12-19-9-4-3-5-10-19/h3-11,14,20,29H,12-13,15-17H2,1-2H3
• InChIKey: LLWMWOVKWBDWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[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): 1.1048903
• LogD (pH = 7.4): 2.42757
• Log P: 2.5567017
• 摩尔折射率: 121.5773 cm^3
• 极化性: 45.232933 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.14
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7