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

• ChemBase ID: 340574
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c12c(c3oc(c(c3)C)C)c(c(nc1CCN(C(=O)c1cnccc1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1oc(c(c1)C)C)CN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H19N5O2/c1-12-8-18(28-13(12)2)19-15(9-22)20(23)25-17-5-7-26(11-16(17)19)21(27)14-4-3-6-24-10-14/h3-4,6,8,10H,5,7,11H2,1-2H3,(H2,23,25)
• InChIKey: GQEMAZUIILHGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.954649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6671796
• LogD (pH = 7.4): 1.6720978
• Log P: 1.6721609
• Molar Refractivity: 106.4139 cm^3
• Polarizability: 40.07269 Å^3
• Polar Surface Area: 109.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.9
• Polar Surface Area: 109.04 Å^2
• Rotatable Bonds: 2