N-[3-(4-methoxyphenyl)propyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase ID: 420356
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(NC2CCSC2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)NC1CSCC1
• InChI: InChI=1S/C20H25N3O2S/c1-25-18-7-4-15(5-8-18)3-2-11-21-20(24)16-6-9-19(22-13-16)23-17-10-12-26-14-17/h4-9,13,17H,2-3,10-12,14H2,1H3,(H,21,24)(H,22,23)
• InChIKey: GRJCCJVFIRPOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methoxyphenyl)propyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-methoxyphenyl)propyl]-6-(thiolan-3-ylamino)pyridine-3-carboxamide
• Synonyms: N-[3-(4-methoxyphenyl)propyl]-6-(tetrahydro-3-thienylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.635196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7127547
• LogD (pH = 7.4): 2.832175
• Log P: 2.8339503
• Molar Refractivity: 108.557 cm^3
• Polarizability: 40.73616 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.75
• LOG S: -5.11
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 8