3-{[(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase ID: 322860
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12c(N3CC(OCc4cnccc4)CCC3)ncnc1nc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-14-9-15(2)24-19-18(14)20(23-13-22-19)25-8-4-6-17(11-25)26-12-16-5-3-7-21-10-16/h3,5,7,9-10,13,17H,4,6,8,11-12H2,1-2H3
• InChIKey: BXGIHJBQQHGBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 3-{[(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• Synonyms: 5,7-dimethyl-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrido[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7368486
• LogD (pH = 7.4): 2.8041494
• Log P: 2.8050773
• Molar Refractivity: 103.3016 cm^3
• Polarizability: 38.852356 Å^3
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -1.71
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 4