2-(2,3-dihydro-1H-isoindol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase ID: 563985
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1c(N2CC(CNC(=O)CN3Cc4c(C3)cccc4)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CN1Cc2c(C1)cccc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H25N5O2/c1-23-20(27)8-18(10-22-23)25-7-6-15(11-25)9-21-19(26)14-24-12-16-4-2-3-5-17(16)13-24/h2-5,8,10,15H,6-7,9,11-14H2,1H3,(H,21,26)
• InChIKey: JWUNTEVZUGIEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-isoindol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1,3-dihydroisoindol-2-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• Synonyms: 2-(1,3-dihydro-2H-isoindol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.483226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80755186
• LogD (pH = 7.4): 0.02381173
• Log P: 0.05713853
• Molar Refractivity: 106.0918 cm^3
• Polarizability: 39.48789 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -2.44
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5