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

• ChemBase ID: 568050
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(cc(cc1)OCC=C)OCC=C
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C21H22N4O2/c1-3-9-26-14-5-6-15(19(11-14)27-10-4-2)20-16(12-22)21(23)25-18-7-8-24-13-17(18)20/h3-6,11,24H,1-2,7-10,13H2,(H2,23,25)
• InChIKey: TYQCHJRHEWBJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.452522
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.30321106
• LogD (pH = 7.4): 1.0422024
• Log P: 2.7996445
• Molar Refractivity: 107.0044 cm^3
• Polarizability: 41.531773 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.99
• LOG S: -3.65
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 7