N-(1,2-oxazol-3-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 819238
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2nocc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1nocc1
• InChI: InChI=1S/C23H25N5O2/c29-23(24-14-18-11-13-30-27-18)17-8-5-12-28(15-17)22-19-9-4-10-20(19)25-21(26-22)16-6-2-1-3-7-16/h1-3,6-7,11,13,17H,4-5,8-10,12,14-15H2,(H,24,29)
• InChIKey: KZCOQRJNKWZKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-(isoxazol-3-ylmethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7084193
• LogD (pH = 7.4): 4.093673
• Log P: 4.1016855
• Molar Refractivity: 125.8121 cm^3
• Polarizability: 43.532784 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.75
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5