4-(4-methylpiperazin-1-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pentan-1-one

• ChemBase ID: 594450
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCC(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C22H31N5O/c1-17(26-14-12-25(2)13-15-26)8-9-21(28)27-11-10-19-20(16-27)24-22(23-19)18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3,(H,23,24)
• InChIKey: ZBTCBRMVYPBNMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pentan-1-one
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pentan-1-one
• Synonyms: 5-[4-(4-methylpiperazin-1-yl)pentanoyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.740513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7577956
• LogD (pH = 7.4): 0.16408539
• Log P: 1.5413642
• Molar Refractivity: 123.0559 cm^3
• Polarizability: 44.160442 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -3.11
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5