ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)quinazolin-2-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 644720
• Molecular Formular: C24H33N5O3
• Molecular Mass: 439.55052
• Monoisotopic Mass: 439.25833994
• SMILES: c1(nc(nc2c1cccc2)CN1CC(C(=O)OCC)CCC1)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1nc2ccccc2c(n1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C24H33N5O3/c1-3-32-24(31)19-8-6-11-27(16-19)17-22-25-21-10-5-4-9-20(21)23(26-22)29-13-7-12-28(14-15-29)18(2)30/h4-5,9-10,19H,3,6-8,11-17H2,1-2H3
• InChIKey: NUUKULOCOWZWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)quinazolin-2-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)quinazolin-2-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)-2-quinazolinyl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6308949
• LogD (pH = 7.4): 2.4799361
• Log P: 2.5149317
• Molar Refractivity: 124.5283 cm^3
• Polarizability: 48.68887 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.56
• LOG S: -3.19
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4