4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidine

• ChemBase ID: 680491
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(N2CC3N(CC2)CCC3)ncc1
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1ccnc(n1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H24N6/c1-16-4-2-5-18(12-16)27-14-17(13-23-27)20-7-8-22-21(24-20)26-11-10-25-9-3-6-19(25)15-26/h2,4-5,7-8,12-14,19H,3,6,9-11,15H2,1H3
• InChIKey: GGKVLWJABHBUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidine
• IUPAC Traditional name: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-4-[1-(3-methylphenyl)pyrazol-4-yl]pyrimidine
• Synonyms: 2-{4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5927877
• LogD (pH = 7.4): 2.1973526
• Log P: 3.781565
• Molar Refractivity: 108.5253 cm^3
• Polarizability: 42.48209 Å^3
• Polar Surface Area: 50.08 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: 3.9
• LOG S: -4.15
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3