4,6-dimethyl-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 566745
• Molecular Formular: C15H14N6
• Molecular Mass: 278.31186
• Monoisotopic Mass: 278.12799448
• SMILES: c12c(c(c(c3c4c([nH]cc4)ncc3)c(n1)C)C)c(n[nH]2)N
• Canonical SMILES: Cc1nc2[nH]nc(c2c(c1c1ccnc2c1cc[nH]2)C)N
• InChI: InChI=1S/C15H14N6/c1-7-11(8(2)19-15-12(7)13(16)20-21-15)9-3-5-17-14-10(9)4-6-18-14/h3-6H,1-2H3,(H,17,18)(H3,16,19,20,21)
• InChIKey: XTKSWGZXJXYQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 4,6-dimethyl-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 4,6-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.300883
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7149554
• LogD (pH = 7.4): 1.7517066
• Log P: 1.7521974
• Molar Refractivity: 82.5338 cm^3
• Polarizability: 32.367416 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.12
• LOG S: -4.15
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 1