3-[(4-ethylpiperazin-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 428356
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)CC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H33N5O/c1-4-28-15-17-29(18-16-28)19-22-23(26-24-20(2)9-8-13-30(22)24)25(31)27(3)14-12-21-10-6-5-7-11-21/h5-11,13H,4,12,14-19H2,1-3H3
• InChIKey: HEMQWVVFKAWREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylpiperazin-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-[(4-ethylpiperazin-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-[(4-ethyl-1-piperazinyl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42531595
• LogD (pH = 7.4): 2.2010772
• Log P: 3.0352733
• 摩尔折射率: 128.0639 cm^3
• 极化性: 48.23363 Å^3
• 极化表面积: 44.09 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: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -2.53
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6