6-[(furan-2-ylmethyl)(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 573347
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N(Cc2occc2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1ccco1)C)NCCCc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-24(15-18-8-5-13-26-18)19-10-9-16(14-23-19)20(25)22-12-4-7-17-6-2-3-11-21-17/h2-3,5-6,8-11,13-14H,4,7,12,15H2,1H3,(H,22,25)
• InChIKey: ZGYBFAUQIFCRQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(furan-2-ylmethyl)(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(furan-2-ylmethyl)(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[(2-furylmethyl)(methyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.300072
• LogD (pH = 7.4): 2.4292576
• Log P: 2.4310575
• Molar Refractivity: 101.0097 cm^3
• Polarizability: 37.76142 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -3.17
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 8