2-(dimethylamino)-2-(4-fluorophenyl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 572766
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c12n(cc(n1)CNC(=O)C(c1ccc(cc1)F)N(C)C)ccc(c2)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1cn2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C19H21FN4O/c1-13-8-9-24-12-16(22-17(24)10-13)11-21-19(25)18(23(2)3)14-4-6-15(20)7-5-14/h4-10,12,18H,11H2,1-3H3,(H,21,25)
• InChIKey: NJQLFSRVGPHOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19192547
• LogD (pH = 7.4): 2.1050508
• Log P: 2.2696877
• 摩尔折射率: 96.3759 cm^3
• 极化性: 36.234074 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.887985

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5