4-{4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine

• ChemBase ID: 5809
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c1cnc2[nH]cc(c3ccnc(N)n3)c2c1OCCC
• Canonical SMILES: CCCOc1ccnc2c1c(c[nH]2)c1ccnc(n1)N
• InChI: InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)
• InChIKey: ZHMRPXZRUZLCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine
• Synonyms: 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

Database IDs

• PubChem SID: 99444653; 160969236
• PubChem CID: 23727982

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.652775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.690701
• LogD (pH = 7.4): 1.8992871
• Log P: 1.9028819
• Molar Refractivity: 76.7509 cm^3
• Polarizability: 30.492966 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.35
• LOG S: -2.96
• Solubility (Water): 2.95e-01 g/l

DETAILS

DrugBank - DB08182

Drug information: experimental