4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 468875
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1nc(nc(c1)C(C)C)N
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H20FN5O2/c1-11(2)14-9-15(23-18(21)22-14)16-24-17(25-27-16)19(7-8-26-10-19)12-3-5-13(20)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H2,21,22,23)
• InChIKey: RZUPZPYGESPMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-6-isopropylpyrimidin-2-amine
• 别名: 4-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.120771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9270964
• LogD (pH = 7.4): 3.927154
• Log P: 3.9271548
• 摩尔折射率: 120.4342 cm^3
• 极化性: 37.074413 Å^3
• 极化表面积: 99.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.04
• 极化表面积: 99.95 Å^2
• 可自由旋转的化学键: 4