2-methoxy-6-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 727378
• Molecular Formular: C17H16N6O3
• Molecular Mass: 352.34734
• Monoisotopic Mass: 352.1283884
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H16N6O3/c1-10-7-14(24)22-17(20-10)19-4-6-23-5-3-13-12(16(23)25)8-11(9-18)15(21-13)26-2/h3,5,7-8H,4,6H2,1-2H3,(H2,19,20,22,24)
• InChIKey: YDQXPQQZCCBKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-6-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-5-oxo-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-methoxy-6-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.36420158
• Log P: 0.37947127
• Molar Refractivity: 95.0 cm^3
• Polarizability: 34.485977 Å^3
• Polar Surface Area: 119.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.802013
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.35820532

供应商提供(Chembridge)

• Log P: 1.35
• LOG S: -3.19
• Polar Surface Area: 125.69 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2