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

• ChemBase ID: 848114
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC(CC)C)CC1
• Canonical SMILES: CCC(CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C24H32N4O/c1-3-17(2)16-25-24(29)19-12-14-28(15-13-19)23-20-10-7-11-21(20)26-22(27-23)18-8-5-4-6-9-18/h4-6,8-9,17,19H,3,7,10-16H2,1-2H3,(H,25,29)
• InChIKey: DKGADQRSVGLMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.713689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.855732
• LogD (pH = 7.4): 5.2436037
• Log P: 5.2517204
• Molar Refractivity: 128.7789 cm^3
• Polarizability: 45.335423 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.48
• LOG S: -6.41
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5