2-[benzyl({7-chloro-4-[(oxolan-2-ylmethyl)amino]quinazolin-2-yl}methyl)amino]ethan-1-ol

• ChemBase ID: 325770
• Molecular Formular: C23H27ClN4O2
• Molecular Mass: 426.93908
• Monoisotopic Mass: 426.1822538
• SMILES: c1(nc(nc2c1ccc(c2)Cl)CN(Cc1ccccc1)CCO)NCC1OCCC1
• Canonical SMILES: OCCN(Cc1nc(NCC2CCCO2)c2c(n1)cc(cc2)Cl)Cc1ccccc1
• InChI: InChI=1S/C23H27ClN4O2/c24-18-8-9-20-21(13-18)26-22(27-23(20)25-14-19-7-4-12-30-19)16-28(10-11-29)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,13,19,29H,4,7,10-12,14-16H2,(H,25,26,27)
• InChIKey: CFPDQPSLHVORPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl({7-chloro-4-[(oxolan-2-ylmethyl)amino]quinazolin-2-yl}methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[benzyl({7-chloro-4-[(oxolan-2-ylmethyl)amino]quinazolin-2-yl}methyl)amino]ethanol
• Synonyms: 2-[benzyl({7-chloro-4-[(tetrahydro-2-furanylmethyl)amino]-2-quinazolinyl}methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591054
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2116728
• LogD (pH = 7.4): 3.9082632
• Log P: 3.9308593
• Molar Refractivity: 121.3256 cm^3
• Polarizability: 47.32767 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.13
• LOG S: -4.28
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 9