N-[(2-aminopyrimidin-5-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 686125
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2cnc(nc2)N)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C17H20N6O2/c1-11-3-4-13(7-14(11)23-6-5-19-17(23)25)15(24)22(2)10-12-8-20-16(18)21-9-12/h3-4,7-9H,5-6,10H2,1-2H3,(H,19,25)(H2,18,20,21)
• InChIKey: WHXOLHJRKIRIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyrimidin-5-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(2-aminopyrimidin-5-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[(2-amino-5-pyrimidinyl)methyl]-N,4-dimethyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5428295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25347558
• LogD (pH = 7.4): 0.2558343
• Log P: 0.25586447
• Molar Refractivity: 95.4776 cm^3
• Polarizability: 34.716515 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.4
• LOG S: -1.8
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4