1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidine

• ChemBase ID: 470572
• Molecular Formular: C26H28N4OS
• Molecular Mass: 444.59172
• Monoisotopic Mass: 444.19838254
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2Cc3c(scc3)CC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C26H28N4OS/c31-26(30-15-11-23-20(17-30)12-16-32-23)19-9-13-29(14-10-19)25-21-7-4-8-22(21)27-24(28-25)18-5-2-1-3-6-18/h1-3,5-6,12,16,19H,4,7-11,13-15,17H2
• InChIKey: IOOMHLUJALQASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidine
• IUPAC Traditional name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidine
• Synonyms: 5-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1157126
• LogD (pH = 7.4): 5.5038795
• Log P: 5.512
• Molar Refractivity: 140.2529 cm^3
• Polarizability: 49.15162 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.86
• LOG S: -6.81
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3