(2S)-1-acetyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 494450
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1([C@H](C(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H29N5O2/c1-18(31)30-16-8-14-22(30)25(32)27-17-23-28-21-13-6-5-12-20(21)24(29-23)26-15-7-11-19-9-3-2-4-10-19/h2-6,9-10,12-13,22H,7-8,11,14-17H2,1H3,(H,27,32)(H,26,28,29)/t22-/m0/s1
• InChIKey: RONVMJXAGRKXSO-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-acetyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)pyrrolidine-2-carboxamide
• Synonyms: 1-acetyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.918953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2557611
• LogD (pH = 7.4): 3.267006
• Log P: 3.2671525
• Molar Refractivity: 125.6908 cm^3
• Polarizability: 48.65152 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -5.49
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8