N-(5-chloro-2H-1,3-benzodioxol-4-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-amine

• ChemBase ID: 4900
• Molecular Formular: C24H27ClN4O4
• Molecular Mass: 470.94858
• Monoisotopic Mass: 470.17208304
• SMILES: COc1cc2c(Nc3c4OCOc4ccc3Cl)ncnc2cc1OCCCN1CCCCC1
• Canonical SMILES: COc1cc2c(ncnc2cc1OCCCN1CCCCC1)Nc1c(Cl)ccc2c1OCO2
• InChI: InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)
• InChIKey: QHIMVPIOWKYPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2H-1,3-benzodioxol-4-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-amine
• IUPAC Traditional name: N-(5-chloro-2H-1,3-benzodioxol-4-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-amine
• Synonyms: N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

Database IDs

• PubChem SID: 160968332; 99443720
• PubChem CID: 5330197

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.845175
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.0616742
• LogD (pH = 7.4): 2.6699414
• Log P: 4.3003516
• Molar Refractivity: 126.1248 cm^3
• Polarizability: 49.83964 Å^3
• Polar Surface Area: 77.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.75
• LOG S: -4.37
• Solubility (Water): 1.99e-02 g/l

DETAILS

DrugBank - DB07249

Drug information: experimental