{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[4-(trifluoromethoxy)phenyl]methyl})amine

• ChemBase编号: 356558
• 分子式: C21H21F3N4O2
• 平均质量: 418.4122496
• 单一同位素质量: 418.16166059
• SMILES: c1(nc2n(c1CNCc1ccc(OC(F)(F)F)cc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1ccc(cc1)OC(F)(F)F)cccc2)N1CCCC1
• InChI: InChI=1S/C21H21F3N4O2/c22-21(23,24)30-16-8-6-15(7-9-16)13-25-14-17-19(20(29)27-10-3-4-11-27)26-18-5-1-2-12-28(17)18/h1-2,5-9,12,25H,3-4,10-11,13-14H2
• InChIKey: RNZFLTCFKQIOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[4-(trifluoromethoxy)phenyl]methyl})amine
• IUPAC传统名: {[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[4-(trifluoromethoxy)phenyl]methyl})amine
• 别名: 1-[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[4-(trifluoromethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0949188
• LogD (pH = 7.4): 2.8250966
• Log P: 3.4831243
• 摩尔折射率: 102.7856 cm^3
• 极化性: 39.33245 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: 2.2
• LOG S: -5.04
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6