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

• ChemBase编号: 432167
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C22H28N4O/c1-5-24(3)16-19-20(23-21-17(2)10-9-14-26(19)21)22(27)25(4)15-13-18-11-7-6-8-12-18/h6-12,14H,5,13,15-16H2,1-4H3
• InChIKey: VSEJGRBIHGMPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[ethyl(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[ethyl(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.35

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72345036
• LogD (pH = 7.4): 2.4876783
• Log P: 3.1881537
• 摩尔折射率: 112.0138 cm^3
• 极化性: 41.90981 Å^3
• 极化表面积: 40.85 Å^2