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

• ChemBase编号: 650474
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: c1(nc(on1)CNc1nc(nc(c1)C)Nc1cc(O)ccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1cc(C)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C16H17N7O3/c1-9-6-12(18-8-13-22-14(23-26-13)15(25)17-2)21-16(19-9)20-10-4-3-5-11(24)7-10/h3-7,24H,8H2,1-2H3,(H,17,25)(H2,18,19,20,21)
• InChIKey: UUICLNMTYNOCBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630373
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.33613425
• LogD (pH = 7.4): 1.38016
• Log P: 1.454629
• 摩尔折射率: 96.4259 cm^3
• 极化性: 34.129967 Å^3
• 极化表面积: 138.09 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: 7
• 质子供体: 4
• Log P: 0.09
• LOG S: -2.16
• 极化表面积: 138.09 Å^2
• 可自由旋转的化学键: 6