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

• ChemBase ID: 578252
• Molecular Formular: C23H30N4OS
• Molecular Mass: 410.5755
• Monoisotopic Mass: 410.2140326
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCCSC)CC1
• Canonical SMILES: CSCCCNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H30N4OS/c1-29-16-6-13-24-23(28)18-11-14-27(15-12-18)22-19-9-5-10-20(19)25-21(26-22)17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,24,28)
• InChIKey: BWPXROMMKDCWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.63496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1763344
• LogD (pH = 7.4): 4.5642138
• Log P: 4.5723305
• Molar Refractivity: 132.271 cm^3
• Polarizability: 46.547676 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -7.02
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6