5-(2-{2-[(1-ethylpiperidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 591020
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1c(N2CC(OCC2)CCNC2CCN(CC2)CC)cnn(c1=O)C
• Canonical SMILES: CCN1CCC(CC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H31N5O2/c1-3-22-8-5-15(6-9-22)19-7-4-17-14-23(10-11-25-17)16-12-18(24)21(2)20-13-16/h12-13,15,17,19H,3-11,14H2,1-2H3
• InChIKey: NAGYSMPVWXGBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-[(1-ethylpiperidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(2-{2-[(1-ethylpiperidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• Synonyms: 5-(2-{2-[(1-ethyl-4-piperidinyl)amino]ethyl}-4-morpholinyl)-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.9295697
• LogD (pH = 7.4): -3.9263124
• Log P: -0.47723657
• Molar Refractivity: 101.086 cm^3
• Polarizability: 38.277256 Å^3
• Polar Surface Area: 60.41 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: 0.68
• LOG S: -2.33
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6