4-(4-methylpiperazin-1-yl)-6-[3-(1H-pyrazol-5-yl)phenyl]quinazoline

• ChemBase ID: 546402
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c1)c1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1cc(cc2)c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C22H22N6/c1-27-9-11-28(12-10-27)22-19-14-17(5-6-21(19)23-15-24-22)16-3-2-4-18(13-16)20-7-8-25-26-20/h2-8,13-15H,9-12H2,1H3,(H,25,26)
• InChIKey: YGELLQSAEKMRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-6-[3-(1H-pyrazol-5-yl)phenyl]quinazoline
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-6-[3-(2H-pyrazol-3-yl)phenyl]quinazoline
• Synonyms: 4-(4-methylpiperazin-1-yl)-6-[3-(1H-pyrazol-5-yl)phenyl]quinazoline

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.0846527
• Log P: 3.4933193
• Molar Refractivity: 113.43 cm^3
• Polarizability: 46.053658 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.9963045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3792088

供应商提供(Chembridge)

• Log P: 3.28
• LOG S: -3.7
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1