3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxypyridine

• ChemBase ID: 683956
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c12C(c3c(nccc3)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ncccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H14N4O/c1-17-12-8(3-2-5-14-12)10-11-9(4-6-13-10)15-7-16-11/h2-3,5,7,10,13H,4,6H2,1H3,(H,15,16)
• InChIKey: BBQJSKMEZHQEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxypyridine
• IUPAC Traditional name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxypyridine
• Synonyms: 4-(2-methoxypyridin-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7258431
• LogD (pH = 7.4): 0.28489158
• Log P: 0.38132793
• Molar Refractivity: 64.0138 cm^3
• Polarizability: 24.597363 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: 0.06
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2