2-({pyrido[2,1-h]purin-4-yl}amino)ethan-1-ol

• ChemBase ID: 1761
• Molecular Formular: C11H11N5O
• Molecular Mass: 229.23794
• Monoisotopic Mass: 229.09636
• SMILES: OCCNc1ncnc2c1nc1ccccn21
• Canonical SMILES: OCCNc1ncnc2c1nc1n2cccc1
• InChI: InChI=1S/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)
• InChIKey: QBILBVYKWQWDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({pyrido[2,1-h]purin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-{pyrido[2,1-h]purin-4-ylamino}ethanol
• Synonyms: 2-(Pyrido[1,2-E]Purin-4-Yl)Amino-Ethanol

Database IDs

• PubChem SID: 46509021; 160965217
• PubChem CID: 1522

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.057015143
• LogD (pH = 7.4): -0.015199273
• Log P: -0.01463703
• Molar Refractivity: 65.3086 cm^3
• Polarizability: 23.794233 Å^3
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.85
• LOG S: -3.06
• Solubility (Water): 1.99e-01 g/l

DETAILS

DrugBank - DB01994

Drug information: experimental