2-{[(4-fluorophenyl)methyl](methyl)amino}-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 357223
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)F)CC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H21FN4O/c1-21(11-13-5-7-14(18)8-6-13)12-17(23)20-16-10-19-15-4-2-3-9-22(15)16/h5-8,10H,2-4,9,11-12H2,1H3,(H,20,23)
• InChIKey: XTVKNZAWOFJQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-[(4-fluorobenzyl)(methyl)amino]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.429487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10733903
• LogD (pH = 7.4): 1.8063091
• Log P: 1.9587631
• 摩尔折射率: 88.2208 cm^3
• 极化性: 32.975014 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5