N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 395234
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c1(nc(nc(c1C)C)C)NCc1cc(no1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1noc(c1)CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C17H17FN4O/c1-10-11(2)20-12(3)21-17(10)19-9-15-8-16(22-23-15)13-4-6-14(18)7-5-13/h4-8H,9H2,1-3H3,(H,19,20,21)
• InChIKey: LSSCZGRJDSIRCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-{[3-(4-fluorophenyl)isoxazol-5-yl]methyl}-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.297932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.359096
• LogD (pH = 7.4): 3.588533
• Log P: 3.693959
• 摩尔折射率: 88.3994 cm^3
• 极化性: 32.986507 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.87
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4