methyl 4-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)benzoate

• ChemBase ID: 713244
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H22N4O2/c1-25-19(24)14-5-7-15(8-6-14)22-9-11-23(12-10-22)18-16-3-2-4-17(16)20-13-21-18/h5-8,13H,2-4,9-12H2,1H3
• InChIKey: PJFWLDYFISXHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0636253
• LogD (pH = 7.4): 3.369779
• Log P: 3.375555
• Molar Refractivity: 98.4957 cm^3
• Polarizability: 36.110825 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -4.23
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4