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

• ChemBase ID: 253232
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: n1(c(nc2c(c1=O)cccn2)S)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)cccn2)C
• InChI: InChI=1S/C11H13N3OS/c1-7(2)6-14-10(15)8-4-3-5-12-9(8)13-11(14)16/h3-5,7H,6H2,1-2H3,(H,12,13,16)
• InChIKey: BVQXDHCDCMQKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040396
• PubChem SID: 164309142
• PubChem CID: 16227708

CALCULATED PROPERTIES

• Acid pKa: 6.3476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5518563
• LogD (pH = 7.4): 1.7739339
• Log P: 2.6051164
• Molar Refractivity: 67.4557 cm^3
• Polarizability: 24.551374 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.63

Product Information

• Purity: 95%