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

• ChemBase ID: 393517
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: c1c(N2CC(CNC(=O)CN3CCOCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CN1CCOCC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H25N5O3/c1-19-16(23)8-14(10-18-19)21-3-2-13(11-21)9-17-15(22)12-20-4-6-24-7-5-20/h8,10,13H,2-7,9,11-12H2,1H3,(H,17,22)
• InChIKey: XGRRWTCATDIADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.466884
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9315673
• LogD (pH = 7.4): -1.6423361
• Log P: -1.6370623
• Molar Refractivity: 91.9991 cm^3
• Polarizability: 34.32724 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.33
• LOG S: -1.82
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5