5-amino-3-(3-ethenylphenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase ID: 469032
• Molecular Formular: C19H18N4
• Molecular Mass: 302.37302
• Monoisotopic Mass: 302.1531466
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cc(C=C)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)C=C)N1CCC2CC1
• InChI: InChI=1S/C19H18N4/c1-2-12-4-3-5-14(10-12)16-15(11-20)19(21)22-17-13-6-8-23(9-7-13)18(16)17/h2-5,10,13H,1,6-9H2,(H2,21,22)
• InChIKey: VTTLFAGDMPALCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(3-ethenylphenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(3-ethenylphenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• Synonyms: 6-amino-8-(3-vinylphenyl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2838514
• LogD (pH = 7.4): 3.296831
• Log P: 3.296999
• Molar Refractivity: 94.2174 cm^3
• Polarizability: 35.72362 Å^3
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.87
• LOG S: -4.98
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 2