N-[3-(pyridin-2-yl)propyl]-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 360840
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1c1ccccn1)NCCCc1ccccn1
• InChI: InChI=1S/C23H25N5O/c29-23(26-15-5-8-19-7-1-3-13-24-19)18-11-12-22(27-17-18)28-16-6-10-21(28)20-9-2-4-14-25-20/h1-4,7,9,11-14,17,21H,5-6,8,10,15-16H2,(H,26,29)
• InChIKey: UDFSBEADWMCBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-2-yl)propyl]-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-2-yl)propyl]-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
• Synonyms: N-[3-(2-pyridinyl)propyl]-6-[2-(2-pyridinyl)-1-pyrrolidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.598612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.717711
• LogD (pH = 7.4): 2.85054
• Log P: 2.852364
• Molar Refractivity: 113.226 cm^3
• Polarizability: 42.9511 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -5.97
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7