4-methyl-N-[(4-methylphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 319016
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C19H18N4O/c1-13-5-7-15(8-6-13)10-22-19(24)17-12-21-18(23-14(17)2)16-4-3-9-20-11-16/h3-9,11-12H,10H2,1-2H3,(H,22,24)
• InChIKey: MDWQVOCRMJTGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(4-methylphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-[(4-methylphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 4-methyl-N-(4-methylbenzyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.475452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5956142
• LogD (pH = 7.4): 2.6038241
• Log P: 2.6039305
• Molar Refractivity: 104.1969 cm^3
• Polarizability: 35.72454 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.99
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4