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

• ChemBase ID: 408425
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C22H24N4O2/c1-15-4-6-18(7-5-15)21(19-8-11-23-12-9-19)25-20(27)10-13-26-17(3)14-16(2)24-22(26)28/h4-9,11-12,14,21H,10,13H2,1-3H3,(H,25,27)
• InChIKey: FMTPFDSEBHAKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.192141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8653244
• LogD (pH = 7.4): 1.9700459
• Log P: 1.9716092
• Molar Refractivity: 109.5537 cm^3
• Polarizability: 41.36846 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: 1.67
• LOG S: -2.07
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6