4-amino-N-[3-(phenylsulfanyl)propyl]pyridine-2-carboxamide

• ChemBase ID: 435332
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: C(=O)(c1cc(N)ccn1)NCCCSc1ccccc1
• Canonical SMILES: Nc1ccnc(c1)C(=O)NCCCSc1ccccc1
• InChI: InChI=1S/C15H17N3OS/c16-12-7-9-17-14(11-12)15(19)18-8-4-10-20-13-5-2-1-3-6-13/h1-3,5-7,9,11H,4,8,10H2,(H2,16,17)(H,18,19)
• InChIKey: ZUMKHAGXQWZKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[3-(phenylsulfanyl)propyl]pyridine-2-carboxamide
• IUPAC Traditional name: 4-amino-N-[3-(phenylsulfanyl)propyl]pyridine-2-carboxamide
• Synonyms: 4-amino-N-[3-(phenylthio)propyl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6212635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6693089
• LogD (pH = 7.4): 1.7714461
• Log P: 1.772934
• Molar Refractivity: 83.9671 cm^3
• Polarizability: 31.566092 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.44
• LOG S: -3.38
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6