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

• ChemBase ID: 530934
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCC(C)C)CC1
• Canonical SMILES: CC(CCNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C24H32N4O/c1-17(2)11-14-25-24(29)19-12-15-28(16-13-19)23-20-9-6-10-21(20)26-22(27-23)18-7-4-3-5-8-18/h3-5,7-8,17,19H,6,9-16H2,1-2H3,(H,25,29)
• InChIKey: PLQQXQDTBHLERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.72357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.78273
• LogD (pH = 7.4): 5.1706333
• Log P: 5.1787505
• Molar Refractivity: 128.8559 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: -6.65
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5