7-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 58625
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1c(nc2c(c1C(=O)N1CCCCC1)c(=O)[nH]c(=O)n2CC(C)C)C
• Canonical SMILES: CC(Cn1c(=O)[nH]c(=O)c2c1nc(C)cc2C(=O)N1CCCCC1)C
• InChI: InChI=1S/C18H24N4O3/c1-11(2)10-22-15-14(16(23)20-18(22)25)13(9-12(3)19-15)17(24)21-7-5-4-6-8-21/h9,11H,4-8,10H2,1-3H3,(H,20,23,25)
• InChIKey: KWALVZHHKGVZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 7-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 1-Isobutyl-7-methyl-5-(piperidin-1-ylcarbonyl)-pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD15146546
• PubChem SID: 162063388
• PubChem CID: 46318403

CALCULATED PROPERTIES

• Acid pKa: 8.948116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5116727
• LogD (pH = 7.4): 1.4998482
• Log P: 1.5118307
• Molar Refractivity: 94.3981 cm^3
• Polarizability: 35.07877 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false