4-methyl-2-{4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-3-yl}pentanamide

• ChemBase ID: 497480
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1(c(=O)c2c(nc1)nccc2)C(C(=O)N)CC(C)C
• Canonical SMILES: CC(CC(n1cnc2c(c1=O)cccn2)C(=O)N)C
• InChI: InChI=1S/C13H16N4O2/c1-8(2)6-10(11(14)18)17-7-16-12-9(13(17)19)4-3-5-15-12/h3-5,7-8,10H,6H2,1-2H3,(H2,14,18)
• InChIKey: JFVGGMNTZAFBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{4-oxo-3H,4H-pyrido[2,3-d]pyrimidin-3-yl}pentanamide
• IUPAC Traditional name: 4-methyl-2-{4-oxopyrido[2,3-d]pyrimidin-3-yl}pentanamide
• Synonyms: 4-methyl-2-(4-oxopyrido[2,3-d]pyrimidin-3(4H)-yl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2681265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8191165
• LogD (pH = 7.4): 0.819118
• Log P: 0.8191181
• Molar Refractivity: 72.027 cm^3
• Polarizability: 26.387094 Å^3
• Polar Surface Area: 88.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -2.64
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4