1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase ID: 837808
• Molecular Formular: C18H21FN4
• Molecular Mass: 312.3845432
• Monoisotopic Mass: 312.17502491
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H21FN4/c19-14-5-7-15(8-6-14)22-9-2-10-23(12-11-22)18-16-3-1-4-17(16)20-13-21-18/h5-8,13H,1-4,9-12H2
• InChIKey: BJJUTBNVWDYLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC Traditional name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-fluorophenyl)-1,4-diazepane
• Synonyms: 4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.242913
• LogD (pH = 7.4): 3.568623
• Log P: 3.5747397
• Molar Refractivity: 91.5522 cm^3
• Polarizability: 33.18531 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -4.13
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2