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

• ChemBase ID: 694125
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C16H18N4O/c1-2-3-10-4-5-14(21-10)15-11(8-17)16(18)20-13-6-7-19-9-12(13)15/h4-5,19H,2-3,6-7,9H2,1H3,(H2,18,20)
• InChIKey: KCJRRYVSXGYFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.217756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2062385
• LogD (pH = 7.4): 0.17866951
• Log P: 1.8793863
• Molar Refractivity: 82.4182 cm^3
• Polarizability: 31.918245 Å^3
• Polar Surface Area: 87.87 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: 2.85
• LOG S: -2.95
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 3