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

• ChemBase编号: 761639
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(cc(no1)CNc1nc(cc(n1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H18N4O2/c1-11-7-12(2)20-17(19-11)18-10-14-9-16(23-21-14)13-5-4-6-15(8-13)22-3/h4-9H,10H2,1-3H3,(H,18,19,20)
• InChIKey: FJRAMXOWKHKJJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.146783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.891958
• LogD (pH = 7.4): 2.041787
• Log P: 2.0440855
• 摩尔折射率: 89.0544 cm^3
• 极化性: 34.09211 Å^3
• 极化表面积: 73.07 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.07
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5