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

• ChemBase ID: 404051
• Molecular Formular: C25H30N6O
• Molecular Mass: 430.5453
• Monoisotopic Mass: 430.24810961
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2cn(nc2)CC)CCC1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H30N6O/c1-2-31-16-18(15-27-31)14-26-25(32)20-10-7-13-30(17-20)24-21-11-6-12-22(21)28-23(29-24)19-8-4-3-5-9-19/h3-5,8-9,15-16,20H,2,6-7,10-14,17H2,1H3,(H,26,32)
• InChIKey: LANKBWLYQXSCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.249992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7800093
• LogD (pH = 7.4): 4.163884
• Log P: 4.171879
• Molar Refractivity: 148.5443 cm^3
• Polarizability: 47.959057 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -7.0
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5