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

• ChemBase ID: 317294
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(N)ccn1)N
• Canonical SMILES: Nc1ccnc(c1)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C12H11N5/c13-7-1-3-15-10(5-7)9-6-11(14)17-12-8(9)2-4-16-12/h1-6H,(H2,13,15)(H3,14,16,17)
• InChIKey: YAUCJKAWSFNKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: 0.97
• LOG S: -1.67
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 1
• H Acceptors: 2

JChem

• LogD (pH = 5.5): -0.5818873
• LogD (pH = 7.4): 0.34393263
• Log P: 0.9738063
• Molar Refractivity: 67.2618 cm^3
• Polarizability: 26.335405 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.848221
• H Acceptors: 4
• H Donor: 3