1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase ID: 714560
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(N2C(CN(c3c(OC)cccc3)CC2)C)c2c(ncn1)CCC2
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H24N4O/c1-14-12-22(17-8-3-4-9-18(17)24-2)10-11-23(14)19-15-6-5-7-16(15)20-13-21-19/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3
• InChIKey: HBKYUGABCOEHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC Traditional name: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-methoxyphenyl)-2-methylpiperazine
• Synonyms: 4-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3310401
• LogD (pH = 7.4): 3.6255167
• Log P: 3.630982
• Molar Refractivity: 97.3524 cm^3
• Polarizability: 36.045124 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -4.32
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3