N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methyl-2-phenylpyrimidin-4-amine

• ChemBase编号: 628404
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(noc1COC)CNc1nc(nc(c1)C)c1ccccc1
• Canonical SMILES: COCc1onc(n1)CNc1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-11-8-13(17-9-14-19-15(10-22-2)23-21-14)20-16(18-11)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,17,18,20)
• InChIKey: DWJRHULFOVKMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methyl-2-phenylpyrimidin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methyl-2-phenylpyrimidin-4-amine
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methyl-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.732306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9834393
• LogD (pH = 7.4): 2.7531366
• Log P: 2.7818182
• 摩尔折射率: 98.8657 cm^3
• 极化性: 32.635967 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.9
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6