N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 660809
• 分子式: C16H15FN4O3S
• 平均质量: 362.3787032
• 单一同位素质量: 362.08488958
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1cc(no1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1noc(c1)CNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C16H15FN4O3S/c1-10-18-9-15(25(2,22)23)16(20-10)19-8-13-7-14(21-24-13)11-3-5-12(17)6-4-11/h3-7,9H,8H2,1-2H3,(H,18,19,20)
• InChIKey: RETIPJGVVHDMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-{[3-(4-fluorophenyl)isoxazol-5-yl]methyl}-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.803603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8497806
• LogD (pH = 7.4): 1.8500497
• Log P: 1.8500533
• 摩尔折射率: 92.7703 cm^3
• 极化性: 35.51241 Å^3
• 极化表面积: 97.98 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: 1.44
• LOG S: -3.62
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5