N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 684866
• 分子式: C18H13FN6O
• 平均质量: 348.3338232
• 单一同位素质量: 348.11348729
• SMILES: c1(nc(on1)CNc1nc(c2ncccc2)ccn1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc(n1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C18H13FN6O/c19-13-6-2-1-5-12(13)17-24-16(26-25-17)11-22-18-21-10-8-15(23-18)14-7-3-4-9-20-14/h1-10H,11H2,(H,21,22,23)
• InChIKey: CPUHOLGGJVMBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.831491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.593525
• LogD (pH = 7.4): 3.5956028
• Log P: 3.595631
• 摩尔折射率: 105.2806 cm^3
• 极化性: 36.219654 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.54
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5