N-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase ID: 783996
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1(C(=O)NCc2ncc(nc2)C)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C14H17N5O/c1-3-4-13-12(8-15-9-19-13)14(20)18-7-11-6-16-10(2)5-17-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,20)
• InChIKey: DEVZYXLUOVYITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide
• Synonyms: N-[(5-methylpyrazin-2-yl)methyl]-4-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.00773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09753472
• LogD (pH = 7.4): -0.09750453
• Log P: -0.09750318
• Molar Refractivity: 74.8849 cm^3
• Polarizability: 28.245398 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -1.54
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5