4-methyl-4-(phenoxymethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 781751
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c12C(NCCc2[nH]cn1)(COc1ccccc1)C
• Canonical SMILES: CC1(NCCc2c1nc[nH]2)COc1ccccc1
• InChI: InChI=1S/C14H17N3O/c1-14(9-18-11-5-3-2-4-6-11)13-12(7-8-17-14)15-10-16-13/h2-6,10,17H,7-9H2,1H3,(H,15,16)
• InChIKey: FIMZCXNXNVBYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-(phenoxymethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-methyl-4-(phenoxymethyl)-1H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-methyl-4-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.935758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49473763
• LogD (pH = 7.4): 1.0159845
• Log P: 1.5145564
• Molar Refractivity: 70.0469 cm^3
• Polarizability: 27.337532 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: 1.62
• LOG S: -1.35
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3