7-cyclopropyl-2,4-dioxo-1-propyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase ID: 254780
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)C1CC1)C(=O)O)CCC
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c2c1nc(cc2C(=O)O)C1CC1
• InChI: InChI=1S/C14H15N3O4/c1-2-5-17-11-10(12(18)16-14(17)21)8(13(19)20)6-9(15-11)7-3-4-7/h6-7H,2-5H2,1H3,(H,19,20)(H,16,18,21)
• InChIKey: LMQJCPFFNQYZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopropyl-2,4-dioxo-1-propyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-cyclopropyl-2,4-dioxo-1-propyl-3H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 7-cyclopropyl-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09863374
• PubChem SID: 164310690
• PubChem CID: 28743112

CALCULATED PROPERTIES

• Acid pKa: 4.144349
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.06428975
• LogD (pH = 7.4): -1.6410214
• Log P: 1.4358784
• Molar Refractivity: 73.5681 cm^3
• Polarizability: 27.289646 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.052

Product Information

• Purity: 95%