1-(4-{[(6-methylpyridazin-3-yl)amino]methyl}phenyl)pyrrolidin-2-one

• ChemBase ID: 484377
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: N1(C(=O)CCC1)c1ccc(CNc2nnc(cc2)C)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNc1ccc(nn1)C
• InChI: InChI=1S/C16H18N4O/c1-12-4-9-15(19-18-12)17-11-13-5-7-14(8-6-13)20-10-2-3-16(20)21/h4-9H,2-3,10-11H2,1H3,(H,17,19)
• InChIKey: LOXFNBISXWCFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(6-methylpyridazin-3-yl)amino]methyl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-{[(6-methylpyridazin-3-yl)amino]methyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-(4-{[(6-methyl-3-pyridazinyl)amino]methyl}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.159927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99495524
• LogD (pH = 7.4): 1.0272343
• Log P: 1.0276618
• Molar Refractivity: 84.35 cm^3
• Polarizability: 30.711681 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.08
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4