5-{4-[(dimethylamino)methyl]phenyl}pyrazin-2-amine

• ChemBase ID: 562022
• Molecular Formular: C13H16N4
• Molecular Mass: 228.29294
• Monoisotopic Mass: 228.13749653
• SMILES: n1c(c2ccc(CN(C)C)cc2)cnc(c1)N
• Canonical SMILES: CN(Cc1ccc(cc1)c1ncc(nc1)N)C
• InChI: InChI=1S/C13H16N4/c1-17(2)9-10-3-5-11(6-4-10)12-7-16-13(14)8-15-12/h3-8H,9H2,1-2H3,(H2,14,16)
• InChIKey: YURVDGNCBXNAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(dimethylamino)methyl]phenyl}pyrazin-2-amine
• IUPAC Traditional name: 5-{4-[(dimethylamino)methyl]phenyl}pyrazin-2-amine
• Synonyms: 5-{4-[(dimethylamino)methyl]phenyl}-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7832658
• LogD (pH = 7.4): -0.094108626
• Log P: 1.277905
• Molar Refractivity: 70.065 cm^3
• Polarizability: 27.725763 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -1.23
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3