2-amino-1-ethyl-7-[(3R)-3-hydroxy-4-methoxy-3-methylbut-1-yn-1-yl]-N-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase ID: 312778
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c12c(n(c(c(c1=O)C(=O)NC)N)CC)nc(cc2)C#C[C@](O)(C)COC
• Canonical SMILES: COC[C@@](C#Cc1ccc2c(n1)n(CC)c(c(c2=O)C(=O)NC)N)(O)C
• InChI: InChI=1S/C18H22N4O4/c1-5-22-15(19)13(17(24)20-3)14(23)12-7-6-11(21-16(12)22)8-9-18(2,25)10-26-4/h6-7,25H,5,10,19H2,1-4H3,(H,20,24)/t18-/m1/s1
• InChIKey: PFMPOBVAYMTUOX-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-ethyl-7-[(3R)-3-hydroxy-4-methoxy-3-methylbut-1-yn-1-yl]-N-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC Traditional name: 2-amino-1-ethyl-7-[(3R)-3-hydroxy-4-methoxy-3-methylbut-1-yn-1-yl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
• Synonyms: SAR131675

Database IDs

• CAS Number: N/A

CALCULATED PROPERTIES

• Acid pKa: 12.5249405
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.40792736
• LogD (pH = 7.4): 0.4079419
• Log P: 0.4079454
• Molar Refractivity: 105.3156 cm^3
• Polarizability: 36.201313 Å^3
• Polar Surface Area: 117.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: VEGFR

Product Information

• Salt Data: Free Base