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

• ChemBase ID: 729219
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(OCC=C)ccc1)C#N
• Canonical SMILES: C=CCOc1cccc(c1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C18H18N4O/c1-2-8-23-13-5-3-4-12(9-13)17-14(10-19)18(20)22-16-6-7-21-11-15(16)17/h2-5,9,21H,1,6-8,11H2,(H2,20,22)
• InChIKey: CQLVSIFXUFVTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.514168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8800261
• LogD (pH = 7.4): 0.45745105
• Log P: 2.2260659
• Molar Refractivity: 91.3785 cm^3
• Polarizability: 35.581833 Å^3
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -2.9
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 4