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

• ChemBase编号: 770005
• 分子式: C15H13F3N6O
• 平均质量: 350.2985296
• 单一同位素质量: 350.11029373
• SMILES: n1c(noc1CNc1nc(ccn1)CCC(F)(F)F)c1cnccc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1onc(n1)c1cccnc1)(F)F
• InChI: InChI=1S/C15H13F3N6O/c16-15(17,18)5-3-11-4-7-20-14(22-11)21-9-12-23-13(24-25-12)10-2-1-6-19-8-10/h1-2,4,6-8H,3,5,9H2,(H,20,21,22)
• InChIKey: WPPGTDJSPGVDSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.79
• 极化表面积: 89.62 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.25069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3648117
• LogD (pH = 7.4): 2.383341
• Log P: 2.3835812
• 摩尔折射率: 95.2747 cm^3
• 极化性: 30.44607 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 7