6-methoxy-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hexan-1-one

• ChemBase ID: 583831
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27N3O3/c1-25-13-5-3-4-6-19(24)23-12-11-17-18(14-23)22-20(21-17)15-7-9-16(26-2)10-8-15/h7-10H,3-6,11-14H2,1-2H3,(H,21,22)
• InChIKey: HCLNTIHMVOEOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hexan-1-one
• IUPAC Traditional name: 6-methoxy-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hexan-1-one
• Synonyms: 5-(6-methoxyhexanoyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6820258
• LogD (pH = 7.4): 1.9388973
• Log P: 1.9435157
• Molar Refractivity: 111.2766 cm^3
• Polarizability: 39.503414 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.804604

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.69
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8