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

• ChemBase ID: 818845
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)C1OCCC1)N)C#N)c1ccc(cc1)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)O)CN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C20H20N4O3/c21-10-14-18(12-3-5-13(25)6-4-12)15-11-24(8-7-16(15)23-19(14)22)20(26)17-2-1-9-27-17/h3-6,17,25H,1-2,7-9,11H2,(H2,22,23)
• InChIKey: BJVQILHMHJKEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.781539
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4010824
• LogD (pH = 7.4): 1.3849162
• Log P: 1.4024965
• Molar Refractivity: 101.0391 cm^3
• Polarizability: 39.12373 Å^3
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.18
• LOG S: -2.55
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 2