3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 859146
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(=O)n(cnc2c1cccn2)CCC1N(C2CCCC2)CCCC1
• Canonical SMILES: O=c1n(CCC2CCCCN2C2CCCC2)cnc2c1cccn2
• InChI: InChI=1S/C19H26N4O/c24-19-17-9-5-11-20-18(17)21-14-22(19)13-10-16-8-3-4-12-23(16)15-6-1-2-7-15/h5,9,11,14-16H,1-4,6-8,10,12-13H2
• InChIKey: FVMUMCKXOAKLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.78633815
• LogD (pH = 7.4): 0.1644064
• Log P: 2.6686423
• Molar Refractivity: 97.0626 cm^3
• Polarizability: 36.256714 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -3.57
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4