N-propyl-6-(pyridin-4-yl)pyridine-3-carboxamide

• ChemBase ID: 853484
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c1(C(=O)NCCC)cnc(cc1)c1ccncc1
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)c1ccncc1
• InChI: InChI=1S/C14H15N3O/c1-2-7-16-14(18)12-3-4-13(17-10-12)11-5-8-15-9-6-11/h3-6,8-10H,2,7H2,1H3,(H,16,18)
• InChIKey: ICNBWZNIJZUJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-6-(pyridin-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-propyl-6-(pyridin-4-yl)pyridine-3-carboxamide
• Synonyms: N-propyl-2,4'-bipyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5081922
• LogD (pH = 7.4): 1.5244117
• Log P: 1.5246234
• Molar Refractivity: 69.7561 cm^3
• Polarizability: 27.855303 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -2.57
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4