5-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}pyrazin-2-amine

• ChemBase ID: 533188
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: N1(c2ccc(c3ncc(nc3)N)cc2)CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)c1ccc(cc1)c1ncc(nc1)N)C
• InChI: InChI=1S/C17H23N5/c1-13(2)21-7-9-22(10-8-21)15-5-3-14(4-6-15)16-11-20-17(18)12-19-16/h3-6,11-13H,7-10H2,1-2H3,(H2,18,20)
• InChIKey: YCERAUQFNPOBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}pyrazin-2-amine
• IUPAC Traditional name: 5-[4-(4-isopropylpiperazin-1-yl)phenyl]pyrazin-2-amine
• Synonyms: 5-[4-(4-isopropylpiperazin-1-yl)phenyl]pyrazin-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0443898
• Log P: 2.0650547
• Molar Refractivity: 91.1684 cm^3
• Polarizability: 35.486145 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7213897

供应商提供(Chembridge)

• Log P: 2.79
• LOG S: -2.74
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1