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

• ChemBase编号: 714062
• 分子式: C14H12F3N5O2
• 平均质量: 339.2725896
• 单一同位素质量: 339.09430931
• SMILES: n1c(onc1CNc1nc(ccn1)CCC(F)(F)F)c1occc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1noc(n1)c1ccco1)(F)F
• InChI: InChI=1S/C14H12F3N5O2/c15-14(16,17)5-3-9-4-6-18-13(20-9)19-8-11-21-12(24-22-11)10-2-1-7-23-10/h1-2,4,6-7H,3,5,8H2,(H,18,19,20)
• InChIKey: ILEAJOBYHYKHFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6598
• LogD (pH = 7.4): 2.6727757
• Log P: 2.6729443
• 摩尔折射率: 89.6967 cm^3
• 极化性: 28.339703 Å^3
• 极化表面积: 89.87 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: 1.93
• LOG S: -3.32
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6