4-{[(6-amino-2-methylpyrimidin-4-yl)amino]methyl}-1-phenylpyrrolidin-2-one

• ChemBase ID: 849888
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: N1(C(=O)CC(C1)CNc1nc(nc(c1)N)C)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)CNc1cc(N)nc(n1)C
• InChI: InChI=1S/C16H19N5O/c1-11-19-14(17)8-15(20-11)18-9-12-7-16(22)21(10-12)13-5-3-2-4-6-13/h2-6,8,12H,7,9-10H2,1H3,(H3,17,18,19,20)
• InChIKey: NLVJJJXMAQCYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(6-amino-2-methylpyrimidin-4-yl)amino]methyl}-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 4-{[(6-amino-2-methylpyrimidin-4-yl)amino]methyl}-1-phenylpyrrolidin-2-one
• Synonyms: 4-{[(6-amino-2-methylpyrimidin-4-yl)amino]methyl}-1-phenylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0194626
• LogD (pH = 7.4): 0.3623956
• Log P: 1.4415284
• Molar Refractivity: 87.8403 cm^3
• Polarizability: 31.848417 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.68
• LOG S: -2.76
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4