N-[(4-cyanophenyl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase ID: 577880
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c1(C(=O)NCc2ccc(C#N)cc2)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1ccc(cc1)C#N
• InChI: InChI=1S/C16H16N4O/c1-2-3-15-14(10-18-11-20-15)16(21)19-9-13-6-4-12(8-17)5-7-13/h4-7,10-11H,2-3,9H2,1H3,(H,19,21)
• InChIKey: ZMQUYZOBMIHLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyanophenyl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(4-cyanophenyl)methyl]-4-propylpyrimidine-5-carboxamide
• Synonyms: N-(4-cyanobenzyl)-4-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9810793
• LogD (pH = 7.4): 1.981095
• Log P: 1.9810958
• Molar Refractivity: 80.851 cm^3
• Polarizability: 30.084606 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.12
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5