2-amino-4-[3-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 425270
• Molecular Formular: C16H16N4S
• Molecular Mass: 296.39004
• Monoisotopic Mass: 296.10956753
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(SC)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)SC)CNCC2
• InChI: InChI=1S/C16H16N4S/c1-21-11-4-2-3-10(7-11)15-12(8-17)16(18)20-14-5-6-19-9-13(14)15/h2-4,7,19H,5-6,9H2,1H3,(H2,18,20)
• InChIKey: QSUCWRODBSYHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[3-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[3-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[3-(methylthio)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.52002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8258459
• LogD (pH = 7.4): 0.51050717
• Log P: 2.2807045
• Molar Refractivity: 88.5115 cm^3
• Polarizability: 34.512997 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -2.75
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 2