4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-3-yl)quinazoline

• ChemBase ID: 502091
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c1)c1n[nH]cc1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1cc(cc2)c1n[nH]cc1
• InChI: InChI=1S/C16H18N6/c1-21-6-8-22(9-7-21)16-13-10-12(14-4-5-19-20-14)2-3-15(13)17-11-18-16/h2-5,10-11H,6-9H2,1H3,(H,19,20)
• InChIKey: NGJKGIGVQMPTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-3-yl)quinazoline
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-3-yl)quinazoline
• Synonyms: 4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-3-yl)quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.810107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22526404
• LogD (pH = 7.4): 1.9151887
• Log P: 2.3119433
• Molar Refractivity: 88.0443 cm^3
• Polarizability: 34.999702 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -1.53
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2