4-methyl-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 350896
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c1(C(=O)NCCCc2ncccc2)c(ccnc1)C
• Canonical SMILES: O=C(c1cnccc1C)NCCCc1ccccn1
• InChI: InChI=1S/C15H17N3O/c1-12-7-10-16-11-14(12)15(19)18-9-4-6-13-5-2-3-8-17-13/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H,18,19)
• InChIKey: PACYNKPYOXEUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 4-methyl-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 4-methyl-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.17012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3621923
• LogD (pH = 7.4): 1.4559827
• Log P: 1.4572576
• Molar Refractivity: 74.3053 cm^3
• Polarizability: 28.244623 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -3.89
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5