N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 383359
• Molecular Formular: C29H28FN3O3
• Molecular Mass: 485.5493232
• Monoisotopic Mass: 485.21146999
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1ccc(cc1)OCCc1c(F)cccc1)C1CCCC1
• Canonical SMILES: Fc1ccccc1CCOc1ccc(cc1)CN(C(=O)c1cnc2n(c1=O)cccc2)C1CCCC1
• InChI: InChI=1S/C29H28FN3O3/c30-26-10-4-1-7-22(26)16-18-36-24-14-12-21(13-15-24)20-33(23-8-2-3-9-23)29(35)25-19-31-27-11-5-6-17-32(27)28(25)34/h1,4-7,10-15,17,19,23H,2-3,8-9,16,18,20H2
• InChIKey: FTHJDYCCVOSAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-cyclopentyl-N-{4-[2-(2-fluorophenyl)ethoxy]benzyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.843058
• LogD (pH = 7.4): 4.843059
• Log P: 4.843059
• Molar Refractivity: 137.692 cm^3
• Polarizability: 51.715652 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.15
• LOG S: -6.58
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 8