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

• ChemBase ID: 823945
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H24N4/c1-15-5-2-3-6-16(15)13-22-9-11-23(12-10-22)19-17-7-4-8-18(17)20-14-21-19/h2-3,5-6,14H,4,7-13H2,1H3
• InChIKey: VAWWHDFDDYNSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.244099
• LogD (pH = 7.4): 3.1411002
• Log P: 3.7188525
• Molar Refractivity: 95.6257 cm^3
• Polarizability: 35.68846 Å^3
• Polar Surface Area: 32.26 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: 3.13
• LOG S: -3.11
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3