3-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase ID: 666536
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1(c(=O)n(c2c1cncc2)C)Cc1n(cnc1)C1CCCCC1
• Canonical SMILES: Cn1c(=O)n(c2c1ccnc2)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C17H21N5O/c1-20-15-7-8-18-10-16(15)21(17(20)23)11-14-9-19-12-22(14)13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3
• InChIKey: GUCSMOSPUSPICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC Traditional name: 3-[(3-cyclohexylimidazol-4-yl)methyl]-1-methylimidazo[4,5-c]pyridin-2-one
• Synonyms: 3-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0901492
• LogD (pH = 7.4): 1.5362893
• Log P: 1.5666865
• Molar Refractivity: 87.4255 cm^3
• Polarizability: 33.196285 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.81
• LOG S: -3.02
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 3