N-[(5-methylpyrazin-2-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 400151
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: n1c(cnc(c1)C)CNC(=O)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C14H16N4O/c1-11-8-17-13(9-16-11)10-18-14(19)3-2-12-4-6-15-7-5-12/h4-9H,2-3,10H2,1H3,(H,18,19)
• InChIKey: GHTFBRHMAZMXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[(5-methylpyrazin-2-yl)methyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3599867
• LogD (pH = 7.4): -0.24514706
• Log P: -0.24340588
• Molar Refractivity: 70.8967 cm^3
• Polarizability: 27.567041 Å^3
• Polar Surface Area: 67.77 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: -0.67
• LOG S: -0.51
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5