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

• ChemBase ID: 460139
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccc(cc1)C)Cc1n(c2ncccn2)ccc1
• Canonical SMILES: Cc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H22N6/c1-16-5-7-17(8-6-16)21-20-19(25-15-26-20)9-13-27(21)14-18-4-2-12-28(18)22-23-10-3-11-24-22/h2-8,10-12,15,21H,9,13-14H2,1H3,(H,25,26)
• InChIKey: ALIDEIFPVKLBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.562977
• LogD (pH = 7.4): 3.3684945
• Log P: 3.419952
• Molar Refractivity: 120.5827 cm^3
• Polarizability: 41.70668 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -2.69
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4