2-(ethylamino)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 781782
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(noc(c1)CNC(=O)c1cnc(nc1)NCC)c1c(F)cccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C17H16FN5O2/c1-2-19-17-21-8-11(9-22-17)16(24)20-10-12-7-15(23-25-12)13-5-3-4-6-14(13)18/h3-9H,2,10H2,1H3,(H,20,24)(H,19,21,22)
• InChIKey: UIXGONPCZFCGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 92.4985 cm^3
• 极化性: 34.26423 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.383254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8171316
• LogD (pH = 7.4): 1.8172196
• Log P: 1.8172212

Provided by Chembridge

• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.93