2-(3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 592253
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN2CC3N(CC2)CCC3)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccc(c1)CN1CCN2C(C1)CCC2)c1cccnc1
• InChI: InChI=1S/C23H25N5O/c29-22-13-21(19-6-2-8-24-14-19)25-23(26-22)18-5-1-4-17(12-18)15-27-10-11-28-9-3-7-20(28)16-27/h1-2,4-6,8,12-14,20H,3,7,9-11,15-16H2,(H,25,26,29)
• InChIKey: CUQFDHGZUAAFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• Synonyms: 2-[3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)phenyl]-6-(3-pyridinyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.947533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7250665
• LogD (pH = 7.4): -0.49746284
• Log P: 0.763386
• Molar Refractivity: 115.3504 cm^3
• Polarizability: 43.73771 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.8
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4