2-({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)acetamide

• ChemBase ID: 356568
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(nc(cc(n1)C)NCC(=O)N)Nc1cc(O)ccc1
• Canonical SMILES: NC(=O)CNc1cc(C)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C13H15N5O2/c1-8-5-12(15-7-11(14)20)18-13(16-8)17-9-3-2-4-10(19)6-9/h2-6,19H,7H2,1H3,(H2,14,20)(H2,15,16,17,18)
• InChIKey: JRKGSOKQTCQRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)acetamide
• IUPAC Traditional name: 2-({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)acetamide
• Synonyms: N~2~-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630794
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.38456795
• LogD (pH = 7.4): 0.6608339
• Log P: 0.7345285
• Molar Refractivity: 76.141 cm^3
• Polarizability: 27.699171 Å^3
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.37
• LOG S: -2.37
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 5