3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(pyridin-3-yl)propyl]propanamide

• ChemBase ID: 748054
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(c1cnccc1)CC
• Canonical SMILES: CCC(c1cccnc1)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H22N4O2/c1-4-15(14-6-5-8-18-11-14)20-16(22)7-9-21-13(3)10-12(2)19-17(21)23/h5-6,8,10-11,15H,4,7,9H2,1-3H3,(H,20,22)
• InChIKey: IXIKIRHUVBMATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(pyridin-3-yl)propyl]propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(pyridin-3-yl)propyl]propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(1-pyridin-3-ylpropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.238786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5442207
• LogD (pH = 7.4): 0.6120885
• Log P: 0.61304504
• Molar Refractivity: 89.1725 cm^3
• Polarizability: 33.704617 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -0.75
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6