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

• ChemBase ID: 253297
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1(c(nc2c(c1=O)cccn2)S)CC1OCCC1
• Canonical SMILES: Sc1nc2ncccc2c(=O)n1CC1CCCO1
• InChI: InChI=1S/C12H13N3O2S/c16-11-9-4-1-5-13-10(9)14-12(18)15(11)7-8-3-2-6-17-8/h1,4-5,8H,2-3,6-7H2,(H,13,14,18)
• InChIKey: QDROCIZEXUGLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040430
• PubChem SID: 164309207
• PubChem CID: 4324205

CALCULATED PROPERTIES

• Acid pKa: 6.3004184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7204887
• LogD (pH = 7.4): 0.9264673
• Log P: 1.7794021
• Molar Refractivity: 71.9662 cm^3
• Polarizability: 26.386803 Å^3
• Polar Surface Area: 54.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.29

Product Information

• Purity: 95%