{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 472597
• 分子式: C21H23F3N6O
• 平均质量: 432.4421296
• 单一同位素质量: 432.18854405
• SMILES: c1(nc2n(c1CNCCc1nc(C(F)(F)F)cc(n1)C)cccc2)C(=O)N1CCCC1
• Canonical SMILES: Cc1nc(CCNCc2c(nc3n2cccc3)C(=O)N2CCCC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N6O/c1-14-12-16(21(22,23)24)27-17(26-14)7-8-25-13-15-19(20(31)29-9-4-5-10-29)28-18-6-2-3-11-30(15)18/h2-3,6,11-12,25H,4-5,7-10,13H2,1H3
• InChIKey: WIBGMJCEVLIBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43944237
• LogD (pH = 7.4): 1.3057753
• Log P: 2.274866
• 摩尔折射率: 110.7829 cm^3
• 极化性: 40.41769 Å^3
• 极化表面积: 75.42 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -5.66
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6