1-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)ethyl]-4-methylpiperazine

• ChemBase ID: 857694
• Molecular Formular: C19H31N5
• Molecular Mass: 329.48294
• Monoisotopic Mass: 329.25794602
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ncnc2c1CCC2)C
• InChI: InChI=1S/C19H31N5/c1-15(23-12-10-22(2)11-13-23)16-6-8-24(9-7-16)19-17-4-3-5-18(17)20-14-21-19/h14-16H,3-13H2,1-2H3
• InChIKey: QEUWQIRPNDFANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)ethyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)ethyl]-4-methylpiperazine
• Synonyms: 4-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3109946
• LogD (pH = 7.4): 0.27919978
• Log P: 2.38494
• Molar Refractivity: 100.6598 cm^3
• Polarizability: 38.012352 Å^3
• Polar Surface Area: 35.5 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: 1.51
• LOG S: -1.88
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3