2-(2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase ID: 603140
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1([nH]c(=O)c2c(n1)CCC2)c1c(CN2CCN(C(=O)c3occc3)CCC2)cccc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1ccccc1c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C24H26N4O3/c29-23-19-8-3-9-20(19)25-22(26-23)18-7-2-1-6-17(18)16-27-11-5-12-28(14-13-27)24(30)21-10-4-15-31-21/h1-2,4,6-7,10,15H,3,5,8-9,11-14,16H2,(H,25,26,29)
• InChIKey: RIFXFACMRFFLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC Traditional name: 2-(2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}phenyl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• Synonyms: 2-(2-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}phenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.018779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.019817078
• LogD (pH = 7.4): 1.6163706
• Log P: 1.830879
• Molar Refractivity: 119.709 cm^3
• Polarizability: 44.592014 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.49
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4