7-chloro-2-{[4-(4-methylphenyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)quinazoline

• ChemBase ID: 339287
• Molecular Formular: C24H28ClN5O
• Molecular Mass: 437.96502
• Monoisotopic Mass: 437.19823822
• SMILES: c1(c2c(nc(n1)CN1CCN(c3ccc(cc3)C)CC1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)Cc1nc2cc(Cl)ccc2c(n1)N1CCOCC1
• InChI: InChI=1S/C24H28ClN5O/c1-18-2-5-20(6-3-18)29-10-8-28(9-11-29)17-23-26-22-16-19(25)4-7-21(22)24(27-23)30-12-14-31-15-13-30/h2-7,16H,8-15,17H2,1H3
• InChIKey: GLTFMQOPADNBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-{[4-(4-methylphenyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)quinazoline
• IUPAC Traditional name: 7-chloro-2-{[4-(4-methylphenyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)quinazoline
• Synonyms: 7-chloro-2-{[4-(4-methylphenyl)-1-piperazinyl]methyl}-4-(4-morpholinyl)quinazoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 4.04
• LOG S: -4.66

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.8284407
• LogD (pH = 7.4): 5.2477565
• Log P: 5.2568583
• Molar Refractivity: 127.0651 cm^3
• Polarizability: 48.888626 Å^3
• Polar Surface Area: 44.73 Å^2