N-butyl-N-methyl-3-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 854355
• 分子式: C23H27F3N4O
• 平均质量: 432.4818896
• 单一同位素质量: 432.21369616
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1c(C(F)(F)F)cccc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1ccccc1C(F)(F)F)C)cccc2)C
• InChI: InChI=1S/C23H27F3N4O/c1-4-5-13-29(3)22(31)21-19(30-14-9-8-12-20(30)27-21)16-28(2)15-17-10-6-7-11-18(17)23(24,25)26/h6-12,14H,4-5,13,15-16H2,1-3H3
• InChIKey: XPFCRCBEOHKODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({methyl[2-(trifluoromethyl)benzyl]amino}methyl)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): 2.4202313
• LogD (pH = 7.4): 3.9715576
• Log P: 4.231011
• 摩尔折射率: 117.3163 cm^3
• 极化性: 42.9515 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: 4.09
• LOG S: -3.58
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6