1-methyl-1H-purin-6-amine

• ChemBase ID: 2863
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: Cn1cnc2ncnc2c1N
• Canonical SMILES: Cn1cnc2c(c1N)ncn2
• InChI: InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3
• InChIKey: HPZMWTNATZPBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-purin-6-amine
• IUPAC Traditional name: 1-methyladenine
• Synonyms: 6-Amino-1-Methylpurine

Database IDs

• PubChem SID: 46506240; 160966310
• PubChem CID: 78821; 444453

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49851424
• LogD (pH = 7.4): -0.49851152
• Log P: -0.4985115
• Molar Refractivity: 41.8065 cm^3
• Polarizability: 15.116616 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.91
• LOG S: -1.63
• Solubility (Water): 4.33e+00 g/l

DETAILS

DrugBank - DB03164

Drug information: experimental