2-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-methyl-2-phenylacetamide

• ChemBase ID: 665248
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: n1c(NC(C(=O)NC)c2ccccc2)cc(nc1N)C
• Canonical SMILES: CNC(=O)C(c1ccccc1)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H17N5O/c1-9-8-11(19-14(15)17-9)18-12(13(20)16-2)10-6-4-3-5-7-10/h3-8,12H,1-2H3,(H,16,20)(H3,15,17,18,19)
• InChIKey: PMPREMJULXGMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-methyl-2-phenylacetamide
• IUPAC Traditional name: 2-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-methyl-2-phenylacetamide
• Synonyms: 2-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-methyl-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448346
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9093379
• LogD (pH = 7.4): 0.23637198
• Log P: 0.9293475
• Molar Refractivity: 79.6289 cm^3
• Polarizability: 28.905102 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.1
• LOG S: -2.04
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4