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

• ChemBase ID: 857765
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-21-20(25)15-10-12-24(13-11-15)19-16-8-5-9-17(16)22-18(23-19)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,21,25)
• InChIKey: WEAVVDJYRDAWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.5994673
• Log P: 3.6075873
• Molar Refractivity: 110.4337 cm^3
• Polarizability: 37.959553 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.651023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2113209

供应商提供(Chembridge)

• Log P: 2.5
• LOG S: -5.13
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1