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

• ChemBase编号: 360470
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)CCOC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCCN1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H35N5O2/c1-21-8-7-12-31-23(20-30-16-14-29(15-17-30)18-19-33-3)24(27-25(21)31)26(32)28(2)13-11-22-9-5-4-6-10-22/h4-10,12H,11,13-20H2,1-3H3
• InChIKey: RKQBWVFHOUHTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[4-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35249385
• LogD (pH = 7.4): 2.0852313
• Log P: 2.6314898
• 摩尔折射率: 134.3588 cm^3
• 极化性: 50.758217 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -1.61
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8