N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 533271
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N(Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C16H21N3O3/c1-10(2)7-12-8-14(18-16(21)17-12)15(20)19(4)9-13-6-5-11(3)22-13/h5-6,8,10H,7,9H2,1-4H3,(H,17,18,21)
• InChIKey: LZLQMAMDOMDSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• Synonyms: 6-isobutyl-N-methyl-N-[(5-methyl-2-furyl)methyl]-2-oxo-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6277895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6501076
• LogD (pH = 7.4): 1.6478665
• Log P: 1.6501362
• Molar Refractivity: 84.6117 cm^3
• Polarizability: 31.41728 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.15
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5