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

• ChemBase ID: 115300
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: n1(c(=O)[nH]c2c(c1=O)nccc2)Cc1cnccc1
• Canonical SMILES: O=c1[nH]c2cccnc2c(=O)n1Cc1cccnc1
• InChI: InChI=1S/C13H10N4O2/c18-12-11-10(4-2-6-15-11)16-13(19)17(12)8-9-3-1-5-14-7-9/h1-7H,8H2,(H,16,19)
• InChIKey: FZDVFVUXGQUULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986453
• PubChem SID: 162101350
• PubChem CID: 20994639

CALCULATED PROPERTIES

• Acid pKa: 10.742399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2238761
• LogD (pH = 7.4): 1.2944136
• Log P: 1.2956022
• Molar Refractivity: 68.5996 cm^3
• Polarizability: 25.152502 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.34406

Product Information

• Purity: 95+%