4,6-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 516564
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2c(cc(nc2)C)C)CC1)C
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-8-14(2)20-12-17(13)19(26)21-10-15-4-6-24(7-5-15)16-9-18(25)23(3)22-11-16/h8-9,11-12,15H,4-7,10H2,1-3H3,(H,21,26)
• InChIKey: FLABCCKEZYYSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pyridine-3-carboxamide
• Synonyms: 4,6-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.469767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14604211
• LogD (pH = 7.4): 0.37038597
• Log P: 0.37424514
• Molar Refractivity: 102.3417 cm^3
• Polarizability: 37.443066 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.49
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4