N-propyl-6-(pyrimidin-5-yl)pyridine-3-carboxamide

• ChemBase ID: 655151
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: c1(C(=O)NCCC)cnc(c2cncnc2)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)c1cncnc1
• InChI: InChI=1S/C13H14N4O/c1-2-5-16-13(18)10-3-4-12(17-8-10)11-6-14-9-15-7-11/h3-4,6-9H,2,5H2,1H3,(H,16,18)
• InChIKey: ISKHBGSPANDRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-6-(pyrimidin-5-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-propyl-6-(pyrimidin-5-yl)pyridine-3-carboxamide
• Synonyms: N-propyl-6-pyrimidin-5-ylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8185695
• LogD (pH = 7.4): 0.81878257
• Log P: 0.8187854
• Molar Refractivity: 68.5773 cm^3
• Polarizability: 26.956425 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: 0.94
• LOG S: -1.77
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4