2,2-dimethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide

• ChemBase ID: 674061
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C(C)(C)C)cnn(c1=O)C
• Canonical SMILES: O=C(C(C)(C)C)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H26N4O3/c1-16(2,3)15(22)17-6-5-13-11-20(7-8-23-13)12-9-14(21)19(4)18-10-12/h9-10,13H,5-8,11H2,1-4H3,(H,17,22)
• InChIKey: JXVRDTJFKUVOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575941
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3249508
• LogD (pH = 7.4): 0.32495198
• Log P: 0.324952
• Molar Refractivity: 89.2579 cm^3
• Polarizability: 33.51414 Å^3
• Polar Surface Area: 74.24 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: 0.17
• LOG S: -3.01
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5