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

• ChemBase ID: 491898
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CCn1c(C)cc(nc1=O)C)C)C
• InChI: InChI=1S/C17H25N5O3/c1-11(2)8-14-19-15(25-20-14)10-21(5)16(23)6-7-22-13(4)9-12(3)18-17(22)24/h9,11H,6-8,10H2,1-5H3
• InChIKey: LXANYWHYXXZATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.354248
• LogD (pH = 7.4): 1.3542482
• Log P: 1.3542482
• Molar Refractivity: 95.6273 cm^3
• Polarizability: 35.221523 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.58
• LOG S: -2.23
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 7