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

• ChemBase ID: 373743
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN2CC3N(CC2)CCC3)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN1CCN2C(C1)CCC2)C(C)(C)C
• InChI: InChI=1S/C22H30N4O/c1-22(2,3)19-13-20(27)24-21(23-19)18-9-5-4-7-16(18)14-25-11-12-26-10-6-8-17(26)15-25/h4-5,7,9,13,17H,6,8,10-12,14-15H2,1-3H3,(H,23,24,27)
• InChIKey: ZWIXMOOETUIIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.95026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32848066
• LogD (pH = 7.4): 0.92049646
• Log P: 2.1811993
• Molar Refractivity: 111.037 cm^3
• Polarizability: 42.34804 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.33
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4