2-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 747383
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-15-12-16(2)23-19-18(15)20(22-14-21-19)26-10-8-24(9-11-26)13-17(27)25-6-4-3-5-7-25/h12,14H,3-11,13H2,1-2H3
• InChIKey: YWSLZGOHSZROJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethanone
• Synonyms: 5,7-dimethyl-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7397727
• LogD (pH = 7.4): 1.6536891
• Log P: 1.6955662
• Molar Refractivity: 108.4835 cm^3
• Polarizability: 40.683582 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.69
• LOG S: -3.33
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3