2-hydroxy-3-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}butanamide

• ChemBase ID: 522711
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(c2c(CNC(=O)C(C(C)C)O)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CC(C(C(=O)NCc1cccnc1N1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)18(24)20(25)22-12-16-8-5-10-21-19(16)23-11-9-15-6-3-4-7-17(15)13-23/h3-8,10,14,18,24H,9,11-13H2,1-2H3,(H,22,25)
• InChIKey: YIKWQIBDBVPDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}butanamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-hydroxy-3-methylbutanamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-hydroxy-3-methylbutanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.37
• LOG S: -3.7
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 99.6743 cm^3
• Polarizability: 37.74983 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.920955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1438591
• LogD (pH = 7.4): 2.7843213
• Log P: 2.806063