6-methyl-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 757199
• 分子式: C16H14F3N3O
• 平均质量: 321.2970696
• 单一同位素质量: 321.10889674
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1nc2n(c1)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O/c1-10-3-4-21-8-13(20-14(21)5-10)9-22-11(2)6-12(7-15(22)23)16(17,18)19/h3-8H,9H2,1-2H3
• InChIKey: JRISTMJZPVUYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(trifluoromethyl)pyridin-2-one
• 别名: 6-methyl-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9506441
• LogD (pH = 7.4): 2.0292742
• Log P: 2.156069
• 摩尔折射率: 82.9856 cm^3
• 极化性: 29.051338 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.2
• 极化表面积: 39.3 Å^2
• 可自由旋转的化学键: 3