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

• ChemBase编号: 679589
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1onc(n1)C1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O2/c1-2-20-17-21-9-12(10-22-17)15-23-16(24-26-15)18(7-8-25-11-18)13-3-5-14(19)6-4-13/h3-6,9-10H,2,7-8,11H2,1H3,(H,20,21,22)
• InChIKey: PUQKTOABFNANNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.92703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.840709
• LogD (pH = 7.4): 2.840791
• Log P: 2.840792
• 摩尔折射率: 117.2553 cm^3
• 极化性: 35.307705 Å^3
• 极化表面积: 85.96 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: 2.18
• LOG S: -3.65
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5