5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyrazin-2-ylmethyl)pyridin-2-amine

• ChemBase编号: 673139
• 分子式: C19H15FN6O
• 平均质量: 362.3604032
• 单一同位素质量: 362.12913735
• SMILES: n1c(noc1c1cnc(N(Cc2nccnc2)C)cc1)c1c(F)cccc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)c1ccccc1F)Cc1cnccn1
• InChI: InChI=1S/C19H15FN6O/c1-26(12-14-11-21-8-9-22-14)17-7-6-13(10-23-17)19-24-18(25-27-19)15-4-2-3-5-16(15)20/h2-11H,12H2,1H3
• InChIKey: QIVNTUHMOPRGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyrazin-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyrazin-2-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(2-pyrazinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2807121
• LogD (pH = 7.4): 3.3586247
• Log P: 3.3597188
• 摩尔折射率: 119.765 cm^3
• 极化性: 37.38721 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 2.51
• LOG S: -4.54
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5