2-(1-methyl-1H-pyrrol-3-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 401280
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)Cc2cn(cc2)C)CC1)C
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H25N5O2/c1-21-6-3-15(13-21)9-17(24)19-11-14-4-7-23(8-5-14)16-10-18(25)22(2)20-12-16/h3,6,10,12-14H,4-5,7-9,11H2,1-2H3,(H,19,24)
• InChIKey: LQENGDBGPVDVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-3-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(1-methylpyrrol-3-yl)acetamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.641603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23085016
• LogD (pH = 7.4): 0.23085155
• Log P: 0.23085156
• Molar Refractivity: 98.5728 cm^3
• Polarizability: 36.333748 Å^3
• Polar Surface Area: 69.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.22
• LOG S: -3.21
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 5