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

• ChemBase ID: 650474
• Molecular Formular: C16H17N7O3
• Molecular Mass: 355.35128
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-[({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-[({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630373
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.33613425
• LogD (pH = 7.4): 1.38016
• Log P: 1.454629
• Molar Refractivity: 96.4259 cm^3
• Polarizability: 34.129967 Å^3
• Polar Surface Area: 138.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: 0.09
• LOG S: -2.16
• Polar Surface Area: 138.09 Å^2
• Rotatable Bonds: 6