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

• ChemBase ID: 862142
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(CN2CCOCC2)C)CC1)C
• Canonical SMILES: CC(CN1CCOCC1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H31N5O2/c1-15(14-22-7-9-25-10-8-22)19-12-16-3-5-23(6-4-16)17-11-18(24)21(2)20-13-17/h11,13,15-16,19H,3-10,12,14H2,1-2H3
• InChIKey: VZEFCBGNUHSZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[4-({[1-(morpholin-4-yl)propan-2-yl]amino}methyl)piperidin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-5-[4-({[1-(morpholin-4-yl)propan-2-yl]amino}methyl)piperidin-1-yl]pyridazin-3-one
• Synonyms: 2-methyl-5-(4-{[(1-methyl-2-morpholin-4-ylethyl)amino]methyl}piperidin-1-yl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3827786
• LogD (pH = 7.4): -2.9046586
• Log P: -0.07659555
• Molar Refractivity: 101.0386 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: 0.73
• LOG S: -2.37
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6