3-(pyridin-2-ylmethyl)-1H,2H,3H,4H-pyrido[3,2-d]pyrimidine-2,4-dione

• ChemBase ID: 115299
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: n1(c(=O)[nH]c2c(c1=O)nccc2)Cc1ncccc1
• Canonical SMILES: O=c1[nH]c2cccnc2c(=O)n1Cc1ccccn1
• InChI: InChI=1S/C13H10N4O2/c18-12-11-10(5-3-7-15-11)16-13(19)17(12)8-9-4-1-2-6-14-9/h1-7H,8H2,(H,16,19)
• InChIKey: AEQMOZSIIZITEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-ylmethyl)-1H,2H,3H,4H-pyrido[3,2-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 3-(pyridin-2-ylmethyl)-1H-pyrido[3,2-d]pyrimidine-2,4-dione
• Synonyms: 3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD11986452
• PubChem SID: 162100688
• PubChem CID: 33676844

CALCULATED PROPERTIES

• Acid pKa: 10.7374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3599974
• LogD (pH = 7.4): 1.3766649
• Log P: 1.3770741
• Molar Refractivity: 68.0774 cm^3
• Polarizability: 25.153324 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.50159

Product Information

• Purity: 95+%