4-{4-[(5-methoxy-1H-indazol-3-yl)methyl]piperazin-1-yl}quinazoline

• ChemBase ID: 711006
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c1-28-15-6-7-19-17(12-15)20(25-24-19)13-26-8-10-27(11-9-26)21-16-4-2-3-5-18(16)22-14-23-21/h2-7,12,14H,8-11,13H2,1H3,(H,24,25)
• InChIKey: XCZXGIIEZRUPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(5-methoxy-1H-indazol-3-yl)methyl]piperazin-1-yl}quinazoline
• IUPAC Traditional name: 4-{4-[(5-methoxy-1H-indazol-3-yl)methyl]piperazin-1-yl}quinazoline
• Synonyms: 4-{4-[(5-methoxy-1H-indazol-3-yl)methyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.078342
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7447226
• LogD (pH = 7.4): 2.8772094
• Log P: 2.9460192
• Molar Refractivity: 110.1614 cm^3
• Polarizability: 43.65079 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.99
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 4