3-[3-(diethylamino)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 536398
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnc2n(c1=O)cccc2)CC
• InChI: InChI=1S/C17H22N4O2/c1-3-19(4-2)13-8-10-20(12-13)16(22)14-11-18-15-7-5-6-9-21(15)17(14)23/h5-7,9,11,13H,3-4,8,10,12H2,1-2H3
• InChIKey: OAKGVZBQOLKWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(diethylamino)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[3-(diethylamino)pyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[3-(diethylamino)pyrrolidin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8984735
• LogD (pH = 7.4): -1.5092052
• Log P: 0.44618118
• Molar Refractivity: 90.7019 cm^3
• Polarizability: 33.806137 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.06
• LOG S: -2.75
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4