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

• ChemBase ID: 498501
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CCn1c(C)cc(nc1=O)C)C(C)C
• InChI: InChI=1S/C17H25N5O3/c1-6-14-19-20-15(25-14)10-22(11(2)3)16(23)7-8-21-13(5)9-12(4)18-17(21)24/h9,11H,6-8,10H2,1-5H3
• InChIKey: LFIBFXOJPIZFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylpropanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.23311436
• LogD (pH = 7.4): -0.23311415
• Log P: -0.23311415
• Molar Refractivity: 95.7709 cm^3
• Polarizability: 35.22187 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: -0.56
• LOG S: -2.56
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 7