2-amino-4-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 590396
• Molecular Formular: C18H17ClN4O
• Molecular Mass: 340.80678
• Monoisotopic Mass: 340.10908886
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(ccc(c1)Cl)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1c1c(C#N)c(N)nc2c1CNCC2)Cl
• InChI: InChI=1S/C18H17ClN4O/c1-2-7-24-16-4-3-11(19)8-12(16)17-13(9-20)18(21)23-15-5-6-22-10-14(15)17/h2-4,8,22H,1,5-7,10H2,(H2,21,23)
• InChIKey: AUBQKMOJCVHPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 4-[2-(allyloxy)-5-chlorophenyl]-2-amino-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.436535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2709212
• LogD (pH = 7.4): 1.0788841
• Log P: 2.8301105
• Molar Refractivity: 96.1833 cm^3
• Polarizability: 37.414005 Å^3
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -3.63
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 4