4-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)but-3-yn-1-ol

• ChemBase ID: 597519
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: C(#CCCO)c1ccc(CN(Cc2nccnc2)C)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(Cc1nccnc1)C
• InChI: InChI=1S/C17H19N3O/c1-20(14-17-12-18-9-10-19-17)13-16-7-5-15(6-8-16)4-2-3-11-21/h5-10,12,21H,3,11,13-14H2,1H3
• InChIKey: WOJWTIHLFXYXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)but-3-yn-1-ol
• IUPAC Traditional name: 4-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)but-3-yn-1-ol
• Synonyms: 4-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)but-3-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.083497114
• LogD (pH = 7.4): 1.2061768
• Log P: 1.2803981
• Molar Refractivity: 81.5801 cm^3
• Polarizability: 32.059566 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -1.63
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 7