6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4-diamine

• ChemBase ID: 504961
• Molecular Formular: C11H11N7
• Molecular Mass: 241.25194
• Monoisotopic Mass: 241.10759339
• SMILES: c12nc(cc(c3nc(nc(c3)N)N)c1cc[nH]2)N
• Canonical SMILES: Nc1nc(N)nc(c1)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C11H11N7/c12-8-3-6(5-1-2-15-10(5)17-8)7-4-9(13)18-11(14)16-7/h1-4H,(H3,12,15,17)(H4,13,14,16,18)
• InChIKey: WTIODSRVFFGCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine-2,4-diamine
• Synonyms: 6-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.838864
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.62146765
• LogD (pH = 7.4): 0.61596084
• Log P: 0.712286
• Molar Refractivity: 71.0429 cm^3
• Polarizability: 26.550037 Å^3
• Polar Surface Area: 132.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.07
• LOG S: -2.33
• Polar Surface Area: 132.52 Å^2
• Rotatable Bonds: 1