1-[3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 383947
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCc2ncc(nc2)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCc1cnc(cn1)C
• InChI: InChI=1S/C25H30N4O2/c1-19-12-28-23(15-27-19)14-26-13-20-5-4-8-25(11-20)31-18-24(30)17-29-10-9-21-6-2-3-7-22(21)16-29/h2-8,11-12,15,24,26,30H,9-10,13-14,16-18H2,1H3
• InChIKey: IZJULOOLJUACGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-({[(5-methyl-2-pyrazinyl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078418
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.494396
• LogD (pH = 7.4): 0.8804347
• Log P: 2.028565
• Molar Refractivity: 122.0411 cm^3
• Polarizability: 47.765305 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.77
• LOG S: -3.67
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 9