N-methyl-6-(2-methylpropyl)-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 650409
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C19H21N5O3/c1-12(2)9-14-10-15(21-19(26)20-14)18(25)24(3)11-16-22-23-17(27-16)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,20,21,26)
• InChIKey: MSBOAOKDYPZPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-(2-methylpropyl)-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-methyl-6-(2-methylpropyl)-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrimidine-4-carboxamide
• Synonyms: 6-isobutyl-N-methyl-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.469676
• LogD (pH = 7.4): 1.467435
• Log P: 1.4697047
• Molar Refractivity: 112.4253 cm^3
• Polarizability: 38.16863 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -2.83
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 6