2-amino-7-(pyridin-3-ylmethyl)-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

• ChemBase ID: 5089
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1
• Canonical SMILES: Nc1nc2c(c[nH]c2c(=O)[nH]1)Cc1cccnc1
• InChI: InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
• InChIKey: DOHVAKFYAHLCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(pyridin-3-ylmethyl)-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-(pyridin-3-ylmethyl)-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one
• Synonyms: 2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

Database IDs

• PubChem SID: 162103353
• PubChem CID: 60817

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.218957
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.11833319
• LogD (pH = 7.4): 0.36690146
• Log P: 0.37106848
• Molar Refractivity: 68.4053 cm^3
• Polarizability: 24.314688 Å^3
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.44
• LOG S: -3.31
• Solubility (Water): 1.17e-01 g/l

DETAILS

DrugBank - DB07442

Drug information: experimental