6-(methoxymethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 514251
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(occ1CNc1ncnc(c1)COC)c1ccccc1
• Canonical SMILES: COCc1ncnc(c1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O2/c1-21-9-13-7-15(19-11-18-13)17-8-14-10-22-16(20-14)12-5-3-2-4-6-12/h2-7,10-11H,8-9H2,1H3,(H,17,18,19)
• InChIKey: GAJUIQGXDJCHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.298182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8321744
• LogD (pH = 7.4): 1.8466388
• Log P: 1.8468264
• 摩尔折射率: 94.1759 cm^3
• 极化性: 31.733892 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: 1.96
• LOG S: -2.0
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6