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

• ChemBase ID: 461088
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c(CC1)cccc2)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(C2)cccc3)nc2c1nccc2)C
• InChI: InChI=1S/C23H28N4O2/c1-17(16-29-2)27-21(25-20-9-6-13-24-23(20)27)10-5-11-22(28)26-14-12-18-7-3-4-8-19(18)15-26/h3-4,6-9,13,17H,5,10-12,14-16H2,1-2H3
• InChIKey: YOOWGGJCUUYGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• Synonyms: 2-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7996233
• LogD (pH = 7.4): 2.7998338
• Log P: 2.7998364
• Molar Refractivity: 112.596 cm^3
• Polarizability: 44.028835 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: 2.9
• LOG S: -4.84
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7