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

• ChemBase ID: 379762
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)OCC)N)C#N)c1cnc(nc1)OC
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)c(c1cnc(nc1)OC)c(c(n2)N)C#N
• InChI: InChI=1S/C17H18N6O3/c1-3-26-17(24)23-5-4-13-12(9-23)14(11(6-18)15(19)22-13)10-7-20-16(25-2)21-8-10/h7-8H,3-5,9H2,1-2H3,(H2,19,22)
• InChIKey: UJIUGYGBMRYLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.159142
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8358728
• LogD (pH = 7.4): 0.8361298
• Log P: 0.83613306
• Molar Refractivity: 94.7642 cm^3
• Polarizability: 36.33906 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.06
• LOG S: -2.95
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 4