methyl 4-[(2-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}quinazolin-4-yl)amino]butanoate

• ChemBase ID: 314260
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: n1c(c2c(nc1CN(C[C@H]1NC(=O)CC1)Cc1ccccc1)cccc2)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNc1nc(CN(Cc2ccccc2)C[C@@H]2CCC(=O)N2)nc2c1cccc2
• InChI: InChI=1S/C26H31N5O3/c1-34-25(33)12-7-15-27-26-21-10-5-6-11-22(21)29-23(30-26)18-31(16-19-8-3-2-4-9-19)17-20-13-14-24(32)28-20/h2-6,8-11,20H,7,12-18H2,1H3,(H,28,32)(H,27,29,30)/t20-/m0/s1
• InChIKey: RGIZOYRXBJSLLZ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}quinazolin-4-yl)amino]butanoate
• IUPAC Traditional name: methyl 4-[(2-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}quinazolin-4-yl)amino]butanoate
• Synonyms: methyl 4-({2-[(benzyl{[(2S)-5-oxo-2-pyrrolidinyl]methyl}amino)methyl]-4-quinazolinyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219599
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5041723
• LogD (pH = 7.4): 3.1194963
• Log P: 3.1371596
• Molar Refractivity: 132.241 cm^3
• Polarizability: 51.646877 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.32
• LOG S: -3.89
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 11