3-{[benzyl(ethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 474303
• 分子式: C28H32N4O
• 平均质量: 440.57988
• 单一同位素质量: 440.25761166
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1ccccc1)CC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O/c1-4-31(20-24-15-9-6-10-16-24)21-25-26(29-27-22(2)12-11-18-32(25)27)28(33)30(3)19-17-23-13-7-5-8-14-23/h5-16,18H,4,17,19-21H2,1-3H3
• InChIKey: QRAKUMATYUTYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[benzyl(ethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[benzyl(ethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[benzyl(ethyl)amino]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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5436742
• LogD (pH = 7.4): 4.2938275
• Log P: 4.9126267
• 摩尔折射率: 136.6264 cm^3
• 极化性: 51.528305 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.57
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8