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

• ChemBase编号: 390448
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1c(cc(o1)CNc1nc(cc(n1)C)C1CCC1)c1cc(F)ccc1
• Canonical SMILES: Cc1nc(NCc2onc(c2)c2cccc(c2)F)nc(c1)C1CCC1
• InChI: InChI=1S/C19H19FN4O/c1-12-8-17(13-4-2-5-13)23-19(22-12)21-11-16-10-18(24-25-16)14-6-3-7-15(20)9-14/h3,6-10,13H,2,4-5,11H2,1H3,(H,21,22,23)
• InChIKey: IWSBDFRFQDJXBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.796316
• LogD (pH = 7.4): 3.872142
• Log P: 3.873202
• 摩尔折射率: 94.958 cm^3
• 极化性: 36.020573 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.51
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5