4-[(6-chloro-4-{[3-(propan-2-yloxy)propyl]amino}quinazolin-2-yl)methyl]piperazin-2-one

• ChemBase ID: 725218
• Molecular Formular: C19H26ClN5O2
• Molecular Mass: 391.89504
• Monoisotopic Mass: 391.17750278
• SMILES: n1c(c2c(nc1CN1CC(=O)NCC1)ccc(c2)Cl)NCCCOC(C)C
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(NCCCOC(C)C)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C19H26ClN5O2/c1-13(2)27-9-3-6-22-19-15-10-14(20)4-5-16(15)23-17(24-19)11-25-8-7-21-18(26)12-25/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: FDXZNAYBMADCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloro-4-{[3-(propan-2-yloxy)propyl]amino}quinazolin-2-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-({6-chloro-4-[(3-isopropoxypropyl)amino]quinazolin-2-yl}methyl)piperazin-2-one
• Synonyms: 4-({6-chloro-4-[(3-isopropoxypropyl)amino]-2-quinazolinyl}methyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471066
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0792913
• LogD (pH = 7.4): 2.0887194
• Log P: 2.0888412
• Molar Refractivity: 108.0768 cm^3
• Polarizability: 42.005287 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.08
• LOG S: -2.74
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7