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

• ChemBase编号: 630113
• 分子式: C21H19FN6O
• 平均质量: 390.4135632
• 单一同位素质量: 390.16043748
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NC(Cc2nccnc2)C)cc1
• Canonical SMILES: CC(Cc1cnccn1)Nc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H19FN6O/c1-14(10-18-13-23-8-9-24-18)26-19-7-4-16(12-25-19)21-27-20(28-29-21)11-15-2-5-17(22)6-3-15/h2-9,12-14H,10-11H2,1H3,(H,25,26)
• InChIKey: QMKVKXLHAANVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(pyrazin-2-yl)propan-2-yl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(pyrazin-2-yl)propan-2-yl]pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-[1-methyl-2-(2-pyrazinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.224188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.16163
• LogD (pH = 7.4): 3.2762923
• Log P: 3.27798
• 摩尔折射率: 118.5836 cm^3
• 极化性: 40.230392 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.7
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 7