4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carboxylic acid

• ChemBase ID: 356646
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: c1(N2CC(C(=O)O)NCC2)c2c(ncn1)CCC2
• Canonical SMILES: OC(=O)C1NCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C12H16N4O2/c17-12(18)10-6-16(5-4-13-10)11-8-2-1-3-9(8)14-7-15-11/h7,10,13H,1-6H2,(H,17,18)
• InChIKey: MCMXHPQKLFBPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carboxylic acid
• Synonyms: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: -1.6976223
• Molar Refractivity: 66.5071 cm^3
• Polarizability: 24.88353 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.2716082
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9500825
• LogD (pH = 7.4): -1.6952152

供应商提供(Chembridge)

• Log P: -0.04
• LOG S: -3.05
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2