4-methyl-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 631226
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: C(=O)(NC(c1ccncc1)c1ccccc1)c1c(ncnc1)C
• Canonical SMILES: Cc1ncncc1C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C18H16N4O/c1-13-16(11-20-12-21-13)18(23)22-17(14-5-3-2-4-6-14)15-7-9-19-10-8-15/h2-12,17H,1H3,(H,22,23)
• InChIKey: PCMAFUMNXIWCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 4-methyl-N-[phenyl(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4401586
• LogD (pH = 7.4): 1.5448995
• Log P: 1.5464629
• Molar Refractivity: 88.0274 cm^3
• Polarizability: 33.26108 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: 1.94
• LOG S: -1.78
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4