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

• ChemBase编号: 560320
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CCCC)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCCCN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C24H32N4O/c1-5-6-15-26(3)18-21-22(25-23-19(2)11-10-16-28(21)23)24(29)27(4)17-14-20-12-8-7-9-13-20/h7-13,16H,5-6,14-15,17-18H2,1-4H3
• InChIKey: JRIMGLBRSUXQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[butyl(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[butyl(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[butyl(methyl)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): 1.4037827
• LogD (pH = 7.4): 3.1735241
• Log P: 4.155245
• 摩尔折射率: 121.1388 cm^3
• 极化性: 45.599052 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: 4.03
• LOG S: -4.51
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7