2-cyclopropyl-N-methyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 574364
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C1CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-23(11-14-9-16(22-26-14)12-5-3-2-4-6-12)19(25)15-10-20-17(13-7-8-13)21-18(15)24/h2-6,9-10,13H,7-8,11H2,1H3,(H,20,21,24)
• InChIKey: QSTUPVLILWWJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-methyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-methyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3H-pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-methyl-6-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-1,6-dihydro-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.947148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5403218
• LogD (pH = 7.4): 1.5297137
• Log P: 1.5404602
• Molar Refractivity: 95.1351 cm^3
• Polarizability: 37.123863 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -2.89
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 5