N-[3-(pyridin-2-yl)propyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase ID: 781712
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC2CCSC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CSCC1)NCCCc1ccccn1
• InChI: InChI=1S/C18H22N4OS/c23-18(20-10-3-5-15-4-1-2-9-19-15)14-6-7-17(21-12-14)22-16-8-11-24-13-16/h1-2,4,6-7,9,12,16H,3,5,8,10-11,13H2,(H,20,23)(H,21,22)
• InChIKey: AXKYULJNDPBVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-2-yl)propyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-2-yl)propyl]-6-(thiolan-3-ylamino)pyridine-3-carboxamide
• Synonyms: N-[3-(2-pyridinyl)propyl]-6-(tetrahydro-3-thienylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.635183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4792908
• LogD (pH = 7.4): 1.6454574
• Log P: 1.6478649
• Molar Refractivity: 99.5131 cm^3
• Polarizability: 37.320305 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -5.64
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7