5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 631443
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1(nc(on1)CNc1nc(c2c(O)cccc2)nc(c1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H16N6O3/c1-9-7-12(18-8-13-21-15(22-25-13)16(24)17-2)20-14(19-9)10-5-3-4-6-11(10)23/h3-7,23H,8H2,1-2H3,(H,17,24)(H,18,19,20)
• InChIKey: AOAKLQRSQRJNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3518224
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.6003993
• LogD (pH = 7.4): 1.5638175
• Log P: 1.7625192
• 摩尔折射率: 103.4048 cm^3
• 极化性: 33.620148 Å^3
• 极化表面积: 126.06 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: 7
• 质子供体: 3
• Log P: 1.11
• LOG S: -1.97
• 极化表面积: 126.06 Å^2
• 可自由旋转的化学键: 5