2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)acetamide

• ChemBase编号: 442336
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n12c(ncc1CCNC(=O)C(c1cc(F)ccc1)N(C)C)cccc2
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCc1cnc2n1cccc2)N(C)C
• InChI: InChI=1S/C19H21FN4O/c1-23(2)18(14-6-5-7-15(20)12-14)19(25)21-10-9-16-13-22-17-8-3-4-11-24(16)17/h3-8,11-13,18H,9-10H2,1-2H3,(H,21,25)
• InChIKey: RUSRXJNHIPZFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-imidazo[1,2-a]pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.641947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48071855
• LogD (pH = 7.4): 1.4983988
• Log P: 1.6547551
• 摩尔折射率: 96.5998 cm^3
• 极化性: 36.311604 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.53
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6