1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase ID: 676261
• Molecular Formular: C25H32N6
• Molecular Mass: 416.56178
• Monoisotopic Mass: 416.26884505
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2n[nH]c(c2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C25H32N6/c1-18(2)15-20-16-21(29-28-20)17-30-11-13-31(14-12-30)25-22-9-6-10-23(22)26-24(27-25)19-7-4-3-5-8-19/h3-5,7-8,16,18H,6,9-15,17H2,1-2H3,(H,28,29)
• InChIKey: LZGONAFUOVPISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• Synonyms: 4-{4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1-piperazinyl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3724775
• LogD (pH = 7.4): 5.468118
• Log P: 5.503249
• Molar Refractivity: 137.9841 cm^3
• Polarizability: 48.299618 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.54
• LOG S: -6.15
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5