2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(pyridine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 708817
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: c12c(c3onc(c3)CC)c(c(nc1CCN(C(=O)c1cnccc1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1onc(c1)CC)CN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H18N6O2/c1-2-13-8-17(28-25-13)18-14(9-21)19(22)24-16-5-7-26(11-15(16)18)20(27)12-4-3-6-23-10-12/h3-4,6,8,10H,2,5,7,11H2,1H3,(H2,22,24)
• InChIKey: VBAOJOIVDKQZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(pyridine-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(pyridine-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3-ethyl-5-isoxazolyl)-6-(3-pyridinylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.861343
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0104423
• LogD (pH = 7.4): 1.0153215
• Log P: 1.0153841
• Molar Refractivity: 104.37 cm^3
• Polarizability: 39.280693 Å^3
• Polar Surface Area: 121.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -2.85
• Polar Surface Area: 121.93 Å^2
• Rotatable Bonds: 3