3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

• ChemBase ID: 6143
• Molecular Formular: C13H13N5
• Molecular Mass: 239.27582
• Monoisotopic Mass: 239.11709544
• SMILES: c1(n2c(nc1)c(ncc2)NCc1ccncc1)C
• Canonical SMILES: Cc1cnc2n1ccnc2NCc1ccncc1
• InChI: InChI=1S/C13H13N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8H,9H2,1H3,(H,15,16)
• InChIKey: LXRVAGIYXNQOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
• IUPAC Traditional name: 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
• Synonyms: 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

Database IDs

• PubChem SID: 99445004; 160969568
• PubChem CID: 9991833

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.096712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59128153
• LogD (pH = 7.4): 0.26184607
• Log P: 0.31547466
• Molar Refractivity: 71.8922 cm^3
• Polarizability: 25.829704 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.43
• LOG S: -3.74
• Solubility (Water): 4.32e-02 g/l

DETAILS

DrugBank - DB08533

Drug information: experimental