6-ethoxy-4-methyl-2-{4-[4-(quinazolin-4-yl)piperazin-1-yl]azepan-1-yl}quinazoline

• ChemBase ID: 582027
• Molecular Formular: C29H35N7O
• Molecular Mass: 497.6345
• Monoisotopic Mass: 497.29030878
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2CCN(c3c4c(ncn3)cccc4)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C29H35N7O/c1-3-37-23-10-11-27-25(19-23)21(2)32-29(33-27)36-13-6-7-22(12-14-36)34-15-17-35(18-16-34)28-24-8-4-5-9-26(24)30-20-31-28/h4-5,8-11,19-20,22H,3,6-7,12-18H2,1-2H3
• InChIKey: CWKKFHFPKXCTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-4-methyl-2-{4-[4-(quinazolin-4-yl)piperazin-1-yl]azepan-1-yl}quinazoline
• IUPAC Traditional name: 6-ethoxy-4-methyl-2-{4-[4-(quinazolin-4-yl)piperazin-1-yl]azepan-1-yl}quinazoline
• Synonyms: 6-ethoxy-4-methyl-2-{4-[4-(4-quinazolinyl)-1-piperazinyl]-1-azepanyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.1042337
• LogD (pH = 7.4): 3.9488168
• Log P: 4.8710823
• Molar Refractivity: 148.6787 cm^3
• Polarizability: 58.287975 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.93
• LOG S: -7.14
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3