6-methoxy-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 609757
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1oc(cc1CNc1ncnc(c1)OC)CC(C)C
• Canonical SMILES: COc1ncnc(c1)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C13H18N4O2/c1-9(2)4-11-5-10(17-19-11)7-14-12-6-13(18-3)16-8-15-12/h5-6,8-9H,4,7H2,1-3H3,(H,14,15,16)
• InChIKey: ILWNHVKKWZHZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidin-4-amine
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.873178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0936573
• LogD (pH = 7.4): 2.1767476
• Log P: 2.1779191
• 摩尔折射率: 74.362 cm^3
• 极化性: 26.931376 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.34
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6