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

• ChemBase ID: 466981
• Molecular Formular: C24H30N6
• Molecular Mass: 402.5352
• Monoisotopic Mass: 402.25319499
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)C(CCn1nccc1)C
• Canonical SMILES: CC(N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C24H30N6/c1-19(11-14-30-13-6-12-25-30)28-15-17-29(18-16-28)24-21-9-5-10-22(21)26-23(27-24)20-7-3-2-4-8-20/h2-4,6-8,12-13,19H,5,9-11,14-18H2,1H3
• InChIKey: UCUJVUFHPFGBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.434961
• LogD (pH = 7.4): 3.4836109
• Log P: 4.5542583
• Molar Refractivity: 143.6596 cm^3
• Polarizability: 46.45677 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -5.01
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6