ethyl 2-amino-4-(1-benzofuran-5-yl)-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 832949
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)OCC)N)C#N)c1cc2c(occ2)cc1
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)c(c1ccc3c(c1)cco3)c(c(n2)N)C#N
• InChI: InChI=1S/C20H18N4O3/c1-2-26-20(25)24-7-5-16-15(11-24)18(14(10-21)19(22)23-16)13-3-4-17-12(9-13)6-8-27-17/h3-4,6,8-9H,2,5,7,11H2,1H3,(H2,22,23)
• InChIKey: SFESOOQHPYTPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(1-benzofuran-5-yl)-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(1-benzofuran-5-yl)-3-cyano-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• Synonyms: ethyl 2-amino-4-(1-benzofuran-5-yl)-3-cyano-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.253468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3968241
• LogD (pH = 7.4): 2.3976417
• Log P: 2.3976521
• Molar Refractivity: 100.5318 cm^3
• Polarizability: 39.944492 Å^3
• Polar Surface Area: 105.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.31
• LOG S: -4.93
• Polar Surface Area: 105.38 Å^2
• Rotatable Bonds: 3