2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-N-[(4-methylphenyl)methyl]quinazolin-4-amine

• ChemBase ID: 383280
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: n1c(c2c(nc1CN1CCN(C(=O)c3occc3)CCC1)cccc2)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNc1nc(CN2CCCN(CC2)C(=O)c2ccco2)nc2c1cccc2
• InChI: InChI=1S/C27H29N5O2/c1-20-9-11-21(12-10-20)18-28-26-22-6-2-3-7-23(22)29-25(30-26)19-31-13-5-14-32(16-15-31)27(33)24-8-4-17-34-24/h2-4,6-12,17H,5,13-16,18-19H2,1H3,(H,28,29,30)
• InChIKey: QQPRRXIBQMCTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-N-[(4-methylphenyl)methyl]quinazolin-4-amine
• IUPAC Traditional name: 2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-N-[(4-methylphenyl)methyl]quinazolin-4-amine
• Synonyms: 2-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}-N-(4-methylbenzyl)-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.440157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9927225
• LogD (pH = 7.4): 4.2362213
• Log P: 4.2404046
• Molar Refractivity: 135.2631 cm^3
• Polarizability: 51.535698 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -5.79
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6