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

• ChemBase ID: 838885
• Molecular Formular: C18H20N4S
• Molecular Mass: 324.4432
• Monoisotopic Mass: 324.14086766
• SMILES: c12c(c(c(nc1CCN(C2)CC)N)C#N)c1ccc(SC)cc1
• Canonical SMILES: CCN1CCc2c(C1)c(c1ccc(cc1)SC)c(c(n2)N)C#N
• InChI: InChI=1S/C18H20N4S/c1-3-22-9-8-16-15(11-22)17(14(10-19)18(20)21-16)12-4-6-13(23-2)7-5-12/h4-7H,3,8-9,11H2,1-2H3,(H2,20,21)
• InChIKey: XAYPUOKDHIGCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.525187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20567693
• LogD (pH = 7.4): 1.9680362
• Log P: 3.0205603
• Molar Refractivity: 98.5548 cm^3
• Polarizability: 38.204693 Å^3
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -3.98
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 3