[2-ethoxy-5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)phenyl]methanol

• ChemBase ID: 490516
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: N1(C(c2n(ccc2)CC1)C)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H24N2O2/c1-3-22-18-7-6-15(11-16(18)13-21)12-20-10-9-19-8-4-5-17(19)14(20)2/h4-8,11,14,21H,3,9-10,12-13H2,1-2H3
• InChIKey: FDIOWGLCVHKONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-ethoxy-5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [2-ethoxy-5-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)phenyl]methanol
• Synonyms: {2-ethoxy-5-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0530297
• LogD (pH = 7.4): 2.4006438
• Log P: 2.539514
• Molar Refractivity: 89.2238 cm^3
• Polarizability: 34.36586 Å^3
• Polar Surface Area: 37.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -2.78
• Polar Surface Area: 37.63 Å^2
• Rotatable Bonds: 5