N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 827993
• 分子式: C18H12F2N6O
• 平均质量: 366.3242864
• 单一同位素质量: 366.10406547
• SMILES: c1(nc(no1)CNc1nc(c2cnccc2)ccn1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1onc(n1)CNc1nccc(n1)c1cccnc1)F
• InChI: InChI=1S/C18H12F2N6O/c19-12-4-1-5-13(20)16(12)17-25-15(26-27-17)10-23-18-22-8-6-14(24-18)11-3-2-7-21-9-11/h1-9H,10H2,(H,22,23,24)
• InChIKey: IDYFRGAAAFAZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.247261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3293521
• LogD (pH = 7.4): 3.3551495
• Log P: 3.3554885
• 摩尔折射率: 105.7432 cm^3
• 极化性: 35.92376 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: 1.86
• LOG S: -3.84
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5