6-chloro-N,N-dimethyl-3-[({[2-(trifluoromethoxy)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 548106
• 分子式: C19H18ClF3N4O2
• 平均质量: 426.8200296
• 单一同位素质量: 426.10703818
• SMILES: c1(nc2n(c1CNCc1c(OC(F)(F)F)cccc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1ccccc1OC(F)(F)F)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C19H18ClF3N4O2/c1-26(2)18(28)17-14(27-11-13(20)7-8-16(27)25-17)10-24-9-12-5-3-4-6-15(12)29-19(21,22)23/h3-8,11,24H,9-10H2,1-2H3
• InChIKey: LPEKJJFHKOPARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-[({[2-(trifluoromethoxy)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-[({[2-(trifluoromethoxy)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[2-(trifluoromethoxy)benzyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7522306
• LogD (pH = 7.4): 3.3574493
• Log P: 3.6813715
• 摩尔折射率: 100.0494 cm^3
• 极化性: 38.35848 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.21
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6