N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3,5-dimethyladamantane-1-carboxamide

• ChemBase ID: 650520
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C12(C(=O)NCc3nc4n(c3)cccc4)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C(C12CC3CC(C2)(CC(C1)(C3)C)C)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H27N3O/c1-19-7-15-8-20(2,12-19)14-21(9-15,13-19)18(25)22-10-16-11-24-6-4-3-5-17(24)23-16/h3-6,11,15H,7-10,12-14H2,1-2H3,(H,22,25)
• InChIKey: NYDWVEOQRVDZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3,5-dimethyladamantane-1-carboxamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3,5-dimethyladamantane-1-carboxamide
• Synonyms: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3,5-dimethyladamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.273345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4529796
• LogD (pH = 7.4): 2.9747498
• Log P: 2.9888525
• Molar Refractivity: 98.0262 cm^3
• Polarizability: 38.087006 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.71
• LOG S: -4.83
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3