2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-amine

• ChemBase ID: 314815
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: c12nc(cc(c3nc(ccn3)N)c1cc[nH]2)NC
• Canonical SMILES: CNc1cc(c2nccc(n2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C12H12N6/c1-14-10-6-8(7-2-4-15-11(7)18-10)12-16-5-3-9(13)17-12/h2-6H,1H3,(H2,13,16,17)(H2,14,15,18)
• InChIKey: MCMZNUGVRDUPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-amine
• Synonyms: 4-(4-aminopyrimidin-2-yl)-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629528
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3987523
• LogD (pH = 7.4): 1.6615031
• Log P: 1.6660444
• Molar Refractivity: 82.5368 cm^3
• Polarizability: 26.582401 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.74
• LOG S: -1.58
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2