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

• ChemBase ID: 483614
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: c1c(N2CC(CNC(=O)CCN3CCOCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCN1CCOCC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H27N5O3/c1-20-17(24)10-15(12-19-20)22-5-2-14(13-22)11-18-16(23)3-4-21-6-8-25-9-7-21/h10,12,14H,2-9,11,13H2,1H3,(H,18,23)
• InChIKey: SDAJHMVQVWGGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.743873
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1500957
• LogD (pH = 7.4): -1.6324356
• Log P: -1.4000496
• Molar Refractivity: 96.6985 cm^3
• Polarizability: 36.159588 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.82
• LOG S: -1.5
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6