({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine

• ChemBase编号: 721833
• 分子式: C17H15FN6O
• 平均质量: 338.3390032
• 单一同位素质量: 338.12913735
• SMILES: c12nc(cn1cccn2)CNCc1nc(no1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CNCc1cn2c(n1)nccc2
• InChI: InChI=1S/C17H15FN6O/c18-14-5-2-1-4-12(14)8-15-22-16(25-23-15)10-19-9-13-11-24-7-3-6-20-17(24)21-13/h1-7,11,19H,8-10H2
• InChIKey: JWPWZROLSOYAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)({imidazo[1,2-a]pyrimidin-2-ylmethyl})amine
• 别名: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5990529
• LogD (pH = 7.4): 1.904915
• Log P: 1.9106158
• 摩尔折射率: 91.6338 cm^3
• 极化性: 33.381207 Å^3
• 极化表面积: 81.14 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: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.85
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6