3-(2-oxoimidazolidin-1-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide

• ChemBase ID: 616735
• Molecular Formular: C28H28N6O2
• Molecular Mass: 480.56092
• Monoisotopic Mass: 480.22737417
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C28H28N6O2/c35-27(21-11-6-12-22(18-21)34-17-16-30-28(34)36)31-19-25-32-24-14-5-4-13-23(24)26(33-25)29-15-7-10-20-8-2-1-3-9-20/h1-6,8-9,11-14,18H,7,10,15-17,19H2,(H,30,36)(H,31,35)(H,29,32,33)
• InChIKey: IBCPELSQZLHRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxoimidazolidin-1-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• IUPAC Traditional name: 3-(2-oxoimidazolidin-1-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• Synonyms: 3-(2-oxo-1-imidazolidinyl)-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328466
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.194535
• LogD (pH = 7.4): 4.2057734
• Log P: 4.2059183
• Molar Refractivity: 140.9581 cm^3
• Polarizability: 53.623863 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.93
• LOG S: -8.18
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 9