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

• ChemBase ID: 866032
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C18H17N5O3/c24-16(14-12-21-15-4-1-2-9-23(15)17(14)25)22-10-5-13(6-11-22)26-18-19-7-3-8-20-18/h1-4,7-9,12-13H,5-6,10-11H2
• InChIKey: LRBQTADXWBEXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.17319518
• LogD (pH = 7.4): 0.17320563
• Log P: 0.17320576
• Molar Refractivity: 95.2135 cm^3
• Polarizability: 35.290466 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.2
• LOG S: -2.9
• Polar Surface Area: 89.69 Å^2
• Rotatable Bonds: 3