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

• ChemBase ID: 328772
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H20N6O3/c1-12-10-13(2)24(18(26)20-12)9-6-16(25)23(3)11-15-21-17(22-27-15)14-4-7-19-8-5-14/h4-5,7-8,10H,6,9,11H2,1-3H3
• InChIKey: FVJCZNQCBCBUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5861315
• LogD (pH = 7.4): 0.5866738
• Log P: 0.5866807
• Molar Refractivity: 110.4806 cm^3
• Polarizability: 37.299965 Å^3
• Polar Surface Area: 104.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.45
• LOG S: -2.81
• Polar Surface Area: 107.01 Å^2
• Rotatable Bonds: 6