3-cyclopropyl-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 253117
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: n1(c(nc2c(c1=O)cccn2)S)C1CC1
• Canonical SMILES: Sc1nc2ncccc2c(=O)n1C1CC1
• InChI: InChI=1S/C10H9N3OS/c14-9-7-2-1-5-11-8(7)12-10(15)13(9)6-3-4-6/h1-2,5-6H,3-4H2,(H,11,12,15)
• InChIKey: SXWGBCJORGTRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-cyclopropyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-one
• Synonyms: 3-cyclopropyl-2-mercaptopyrido[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD09040381
• PubChem SID: 164309027
• PubChem CID: 4128279

CALCULATED PROPERTIES

• Acid pKa: 6.2294827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7579256
• LogD (pH = 7.4): 0.94249946
• Log P: 1.8263776
• Molar Refractivity: 60.9227 cm^3
• Polarizability: 21.99641 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.47

Product Information

• Purity: 95%