3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase ID: 631783
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCC1ON=C(C1)C(C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCC1ON=C(C1)C(C)C
• InChI: InChI=1S/C16H24N4O3/c1-10(2)14-8-13(23-19-14)9-17-15(21)5-6-20-12(4)7-11(3)18-16(20)22/h7,10,13H,5-6,8-9H2,1-4H3,(H,17,21)
• InChIKey: ZEFYTGNZGGZUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7245969
• LogD (pH = 7.4): 0.7308924
• Log P: 0.73097324
• Molar Refractivity: 87.3157 cm^3
• Polarizability: 33.10588 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.14
• Polar Surface Area: 85.58 Å^2
• Rotatable Bonds: 6