2-amino-4-(furan-2-yl)-6-(3-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 515090
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c12c(c(c(nc1CCN(C2)c1cc(ccc1)C)N)C#N)c1occc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccco1)CN(CC2)c1cccc(c1)C
• InChI: InChI=1S/C20H18N4O/c1-13-4-2-5-14(10-13)24-8-7-17-16(12-24)19(18-6-3-9-25-18)15(11-21)20(22)23-17/h2-6,9-10H,7-8,12H2,1H3,(H2,22,23)
• InChIKey: FXISIFAMELXXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(furan-2-yl)-6-(3-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(furan-2-yl)-6-(3-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-furyl)-6-(3-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.208628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4968665
• LogD (pH = 7.4): 3.5002797
• Log P: 3.5003235
• Molar Refractivity: 98.9779 cm^3
• Polarizability: 37.45368 Å^3
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.11
• LOG S: -5.38
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 2