4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase ID: 423699
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: c1(N2CC(C(=O)Nc3ccc(F)cc3)NCC2)c2c(ncn1)CCC2
• Canonical SMILES: O=C(C1NCCN(C1)c1ncnc2c1CCC2)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN5O/c19-12-4-6-13(7-5-12)23-18(25)16-10-24(9-8-20-16)17-14-2-1-3-15(14)21-11-22-17/h4-7,11,16,20H,1-3,8-10H2,(H,23,25)
• InChIKey: VYTOOFYDLJGAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31230897
• LogD (pH = 7.4): 2.10677
• Log P: 2.3648534
• Molar Refractivity: 95.0008 cm^3
• Polarizability: 34.79931 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -3.16
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3