2-(4-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenoxy)pyrimidine

• ChemBase ID: 388574
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c12C(N(CCc1[nH]cn2)Cc1ccc(Oc2ncccn2)cc1)c1cnccc1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C22H20N6O/c1-3-17(13-23-9-1)21-20-19(26-15-27-20)8-12-28(21)14-16-4-6-18(7-5-16)29-22-24-10-2-11-25-22/h1-7,9-11,13,15,21H,8,12,14H2,(H,26,27)
• InChIKey: XGYHCQPNTUCBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenoxy)pyrimidine
• IUPAC Traditional name: 2-(4-{[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenoxy)pyrimidine
• Synonyms: 4-pyridin-3-yl-5-[4-(pyrimidin-2-yloxy)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9382925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3218868
• LogD (pH = 7.4): 2.2433758
• Log P: 2.3076255
• Molar Refractivity: 109.9955 cm^3
• Polarizability: 42.05117 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -1.27
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 5