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

• ChemBase ID: 697006
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c(CC1)c(O)ccc2)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(C2)cccc3O)nc2c1nccc2)C
• InChI: InChI=1S/C23H28N4O3/c1-16(15-30-2)27-21(25-19-7-5-12-24-23(19)27)9-4-10-22(29)26-13-11-18-17(14-26)6-3-8-20(18)28/h3,5-8,12,16,28H,4,9-11,13-15H2,1-2H3
• InChIKey: VUUZPUMXSNXUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC Traditional name: 1-(5-hydroxy-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-tetrahydroisoquinolin-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.236643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4959788
• LogD (pH = 7.4): 2.4900262
• Log P: 2.4962711
• Molar Refractivity: 114.5769 cm^3
• Polarizability: 44.63129 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.97
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7