4-[2-methoxy-5-(propan-2-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 609960
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c12C(c3cc(ccc3OC)C(C)C)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(cc1C1NCCc2c1nc[nH]2)C(C)C
• InChI: InChI=1S/C16H21N3O/c1-10(2)11-4-5-14(20-3)12(8-11)15-16-13(6-7-17-15)18-9-19-16/h4-5,8-10,15,17H,6-7H2,1-3H3,(H,18,19)
• InChIKey: DATRQLKIKYPVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methoxy-5-(propan-2-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(5-isopropyl-2-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(5-isopropyl-2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9095073
• LogD (pH = 7.4): 2.0924385
• Log P: 2.249552
• Molar Refractivity: 80.048 cm^3
• Polarizability: 30.938519 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.7
• LOG S: -1.62
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3