1-(2,3-dihydro-1H-isoindol-2-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase ID: 555953
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c(C1)cccc2)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2Cc3c(C2)cccc3)nc2c1nccc2)C
• InChI: InChI=1S/C22H26N4O2/c1-16(15-28-2)26-20(24-19-9-6-12-23-22(19)26)10-5-11-21(27)25-13-17-7-3-4-8-18(17)14-25/h3-4,6-9,12,16H,5,10-11,13-15H2,1-2H3
• InChIKey: QUWSCNPCCOHRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-isoindol-2-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC Traditional name: 1-(1,3-dihydroisoindol-2-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• Synonyms: 2-[4-(1,3-dihydro-2H-isoindol-2-yl)-4-oxobutyl]-3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.510962
• LogD (pH = 7.4): 2.5111725
• Log P: 2.5111754
• Molar Refractivity: 107.841 cm^3
• Polarizability: 42.183964 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -4.32
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7