2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 578735
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2nc3n(c(=O)c2)cccc3)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC2c2onc(n2)c2ccccn2)nc2n1cccc2
• InChI: InChI=1S/C20H18N6O2/c27-18-12-14(22-17-8-2-4-11-26(17)18)13-25-10-5-7-16(25)20-23-19(24-28-20)15-6-1-3-9-21-15/h1-4,6,8-9,11-12,16H,5,7,10,13H2
• InChIKey: ZEOOSBSBSUXDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5755153
• LogD (pH = 7.4): 2.5224943
• Log P: 2.5683954
• Molar Refractivity: 116.7429 cm^3
• Polarizability: 39.329296 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.69
• LOG S: -3.37
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 4