3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 865958
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C20H19N3O3/c1-13-6-5-7-14(2)18(13)26-15-11-22(12-15)19(24)16-10-21-17-8-3-4-9-23(17)20(16)25/h3-10,15H,11-12H2,1-2H3
• InChIKey: AWPZFKASVBTMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3248532
• LogD (pH = 7.4): 2.3248534
• Log P: 2.3248534
• Molar Refractivity: 98.9548 cm^3
• Polarizability: 36.876495 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -3.04
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3