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

• ChemBase ID: 362811
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCSC)CCC1
• Canonical SMILES: CSCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4OS/c1-28-14-12-23-22(27)17-9-6-13-26(15-17)21-18-10-5-11-19(18)24-20(25-21)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,23,27)
• InChIKey: ZWJCEHYGASYEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1071725
• LogD (pH = 7.4): 4.4912777
• Log P: 4.499275
• Molar Refractivity: 127.4056 cm^3
• Polarizability: 44.70453 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -6.6
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5