N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)propane-2-sulfonamide

• ChemBase ID: 704900
• Molecular Formular: C23H29N5O3S
• Molecular Mass: 455.57306
• Monoisotopic Mass: 455.19911081
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)N1CCN(c2c(OC)cccc2)CC1)C(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1nc(CNS(=O)(=O)C(C)C)nc2c1cccc2
• InChI: InChI=1S/C23H29N5O3S/c1-17(2)32(29,30)24-16-22-25-19-9-5-4-8-18(19)23(26-22)28-14-12-27(13-15-28)20-10-6-7-11-21(20)31-3/h4-11,17,24H,12-16H2,1-3H3
• InChIKey: ZFYLWRMEEDDCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)propane-2-sulfonamide
• IUPAC Traditional name: N-({4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl}methyl)propane-2-sulfonamide
• Synonyms: N-({4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl}methyl)-2-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.984802
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.9759657
• LogD (pH = 7.4): 3.9827573
• Log P: 3.983897
• Molar Refractivity: 126.9983 cm^3
• Polarizability: 49.747078 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -5.89
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4