5-(4-methylpiperazin-1-yl)isoquinolin-8-amine

• ChemBase ID: 269723
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c1(N2CCN(CC2)C)c2c(c(cc1)N)cncc2
• Canonical SMILES: CN1CCN(CC1)c1ccc(c2c1ccnc2)N
• InChI: InChI=1S/C14H18N4/c1-17-6-8-18(9-7-17)14-3-2-13(15)12-10-16-5-4-11(12)14/h2-5,10H,6-9,15H2,1H3
• InChIKey: JSBMCQFQUJNWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperazin-1-yl)isoquinolin-8-amine
• IUPAC Traditional name: 5-(4-methylpiperazin-1-yl)isoquinolin-8-amine
• Synonyms: 5-(4-methylpiperazin-1-yl)isoquinolin-8-amine

Database IDs

• MDL Number: MFCD11980544
• PubChem SID: 164325633
• PubChem CID: 43382735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4220986
• LogD (pH = 7.4): -0.024600564
• Log P: 0.87128764
• Molar Refractivity: 75.5304 cm^3
• Polarizability: 29.264153 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.696

Product Information

• Purity: 95%