N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 744691
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: n1c(C(=O)NCCOC23CC4(CC(C2)(CC(C3)C4)C)C)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C20H29N3O3/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)26-7-6-21-17(25)15-4-5-16(24)23(3)22-15/h4-5,14H,6-13H2,1-3H3,(H,21,25)
• InChIKey: PBBNLDDOIZJBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-1-methyl-6-oxopyridazine-3-carboxamide
• Synonyms: N-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9476311
• LogD (pH = 7.4): 1.9476311
• Log P: 1.9476312
• Molar Refractivity: 99.4584 cm^3
• Polarizability: 38.265697 Å^3
• Polar Surface Area: 71.0 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: 2.39
• LOG S: -5.78
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5