5-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 417446
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: c1c(N2CC(CNC(=O)c3cc(=O)c(co3)OC)CC2)cnn(c1=O)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N4O5/c1-20-16(23)5-12(8-19-20)21-4-3-11(9-21)7-18-17(24)14-6-13(22)15(25-2)10-26-14/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,18,24)
• InChIKey: UGCUOPJPNONJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-oxopyran-2-carboxamide
• Synonyms: 5-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-oxo-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636771
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0019066
• LogD (pH = 7.4): -1.0019056
• Log P: -1.0019056
• Molar Refractivity: 96.8113 cm^3
• Polarizability: 34.9901 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.04
• LOG S: -1.4
• Polar Surface Area: 106.67 Å^2
• Rotatable Bonds: 5