1-(4-methoxybutyl)-4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperazine

• ChemBase ID: 859983
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCN(CC1)CCCCOC
• Canonical SMILES: COCCCCN1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C21H30N4O/c1-16-19-14-17-6-5-7-18(17)15-20(19)23-21(22-16)25-11-9-24(10-12-25)8-3-4-13-26-2/h14-15H,3-13H2,1-2H3
• InChIKey: KJUOGAIZOKCTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybutyl)-4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperazine
• IUPAC Traditional name: 1-(4-methoxybutyl)-4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperazine
• Synonyms: 2-[4-(4-methoxybutyl)piperazin-1-yl]-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2657651
• LogD (pH = 7.4): 3.0424538
• Log P: 3.7284145
• Molar Refractivity: 107.2514 cm^3
• Polarizability: 41.670677 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.61
• LOG S: -3.86
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6