7-chloro-2-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine

• ChemBase ID: 377443
• Molecular Formular: C25H30ClN5O2
• Molecular Mass: 467.991
• Monoisotopic Mass: 467.20880291
• SMILES: c1(nc(nc2c1ccc(c2)Cl)CN1CCN(c2c(OC)cccc2)CC1)NCC1OCCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)Cc1nc(NCC2CCCO2)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C25H30ClN5O2/c1-32-23-7-3-2-6-22(23)31-12-10-30(11-13-31)17-24-28-21-15-18(26)8-9-20(21)25(29-24)27-16-19-5-4-14-33-19/h2-3,6-9,15,19H,4-5,10-14,16-17H2,1H3,(H,27,28,29)
• InChIKey: SJZOHHVFELIDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• IUPAC Traditional name: 7-chloro-2-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• Synonyms: 7-chloro-2-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.372087
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.2312074
• LogD (pH = 7.4): 4.519242
• Log P: 4.524485
• Molar Refractivity: 133.4325 cm^3
• Polarizability: 51.481155 Å^3
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -5.5
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 6