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

• ChemBase ID: 600175
• Molecular Formular: C20H20N6O3
• Molecular Mass: 392.4112
• Monoisotopic Mass: 392.15968853
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H20N6O3/c1-24-18(27)8-15(10-22-24)25-5-3-13(11-25)12-26-6-4-17-16(20(26)28)7-14(9-21)19(23-17)29-2/h4,6-8,10,13H,3,5,11-12H2,1-2H3
• InChIKey: ARUBUDJALXJGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-6-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-oxo-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-methoxy-6-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.35332823
• LogD (pH = 7.4): 0.3533288
• Log P: 0.35332882
• Molar Refractivity: 108.3598 cm^3
• Polarizability: 39.26287 Å^3
• Polar Surface Area: 102.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.07
• LOG S: -3.24
• Polar Surface Area: 106.04 Å^2
• Rotatable Bonds: 4