3-(3-methoxypropyl)-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 253229
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: n1(c(nc2c(c1=O)cccn2)S)CCCOC
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)cccn2
• InChI: InChI=1S/C11H13N3O2S/c1-16-7-3-6-14-10(15)8-4-2-5-12-9(8)13-11(14)17/h2,4-5H,3,6-7H2,1H3,(H,12,13,17)
• InChIKey: DFJOEJYJCUNXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040393
• PubChem SID: 164309139
• PubChem CID: 3238227

CALCULATED PROPERTIES

• Acid pKa: 6.3113337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3162398
• LogD (pH = 7.4): 0.5258144
• Log P: 1.3737973
• Molar Refractivity: 69.6204 cm^3
• Polarizability: 25.270712 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.46

Product Information

• Purity: 95%