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

• ChemBase ID: 671418
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(ccc1OC)C(C)C)Cc1c(nc[nH]1)C
• Canonical SMILES: COc1ccc(cc1C1N(CCc2c1nc[nH]2)Cc1[nH]cnc1C)C(C)C
• InChI: InChI=1S/C21H27N5O/c1-13(2)15-5-6-19(27-4)16(9-15)21-20-17(23-12-25-20)7-8-26(21)10-18-14(3)22-11-24-18/h5-6,9,11-13,21H,7-8,10H2,1-4H3,(H,22,24)(H,23,25)
• InChIKey: GDRMVGFGJFWZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[2-methoxy-5-(propan-2-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-4-methyl-1H-imidazole
• IUPAC Traditional name: 4-{[4-(5-isopropyl-2-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-3H-imidazole
• Synonyms: 4-(5-isopropyl-2-methoxyphenyl)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.905839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74223435
• LogD (pH = 7.4): 2.1957831
• Log P: 2.2899742
• Molar Refractivity: 107.3791 cm^3
• Polarizability: 40.94926 Å^3
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -2.37
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 5