2-methyl-6-oxo-N-[1-(pyridin-4-yl)propyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 679127
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C14H16N4O2/c1-3-12(10-4-6-15-7-5-10)18-14(20)11-8-16-9(2)17-13(11)19/h4-8,12H,3H2,1-2H3,(H,18,20)(H,16,17,19)
• InChIKey: JLEYMEPEQUTMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-oxo-N-[1-(pyridin-4-yl)propyl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-methyl-4-oxo-N-[1-(pyridin-4-yl)propyl]-3H-pyrimidine-5-carboxamide
• Synonyms: 2-methyl-6-oxo-N-(1-pyridin-4-ylpropyl)-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.011669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16753052
• LogD (pH = 7.4): -0.07008833
• Log P: -0.059209302
• Molar Refractivity: 73.5414 cm^3
• Polarizability: 28.192959 Å^3
• Polar Surface Area: 83.45 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -0.61
• LOG S: -0.67
• Polar Surface Area: 87.74 Å^2