N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 475838
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(C(=O)N(C(C(C)C)C)Cc2occc2)nc(=O)[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N(C(C(C)C)C)Cc1ccco1)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)9-15-10-17(21-19(24)20-15)18(23)22(14(5)13(3)4)11-16-7-6-8-25-16/h6-8,10,12-14H,9,11H2,1-5H3,(H,20,21,24)
• InChIKey: CUJVSGFVQUCHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• Synonyms: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1114242
• LogD (pH = 7.4): 3.1091833
• Log P: 3.111453
• Molar Refractivity: 97.625 cm^3
• Polarizability: 36.99941 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.86
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 7