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

• ChemBase ID: 621622
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c12c(c3oc4c(c3)cccc4)c(c(nc1CCN(C2)C(=O)C1OCCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3c(o1)cccc3)CN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C22H20N4O3/c23-11-14-20(19-10-13-4-1-2-5-17(13)29-19)15-12-26(8-7-16(15)25-21(14)24)22(27)18-6-3-9-28-18/h1-2,4-5,10,18H,3,6-9,12H2,(H2,24,25)
• InChIKey: HDFJYDGHFBHERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1-benzofuran-2-yl)-6-(oxolane-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(1-benzofuran-2-yl)-6-(oxolane-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1-benzofuran-2-yl)-6-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.896484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7851446
• LogD (pH = 7.4): 1.7851858
• Log P: 1.7851863
• Molar Refractivity: 107.7768 cm^3
• Polarizability: 42.911427 Å^3
• Polar Surface Area: 105.38 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: 2.56
• LOG S: -4.48
• Polar Surface Area: 105.38 Å^2
• Rotatable Bonds: 2