4-[5-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrimidin-2-yl]morpholine

• ChemBase ID: 701249
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-2-4-17(5-3-1)20-24-18-6-7-26(15-19(18)25-20)14-16-12-22-21(23-13-16)27-8-10-28-11-9-27/h1-5,12-13H,6-11,14-15H2,(H,24,25)
• InChIKey: VMDQLJHBPQAGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrimidin-2-yl]morpholine
• IUPAC Traditional name: 4-[5-({2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrimidin-2-yl]morpholine
• Synonyms: 5-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.25607
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.26363903
• LogD (pH = 7.4): 1.8062584
• Log P: 2.002895
• Molar Refractivity: 120.1584 cm^3
• Polarizability: 41.758533 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -2.19
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4