4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 746840
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c12c(c(C(=O)N3Cc4c([nH]cn4)CC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCc3c(C2)nc[nH]3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H18N6O/c1-9-6-11(14-10(2)20-21(3)15(14)19-9)16(23)22-5-4-12-13(7-22)18-8-17-12/h6,8H,4-5,7H2,1-3H3,(H,17,18)
• InChIKey: AUBFHPYROCCPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3,6-trimethylpyrazolo[3,4-b]pyridine
• Synonyms: 1,3,6-trimethyl-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-1H-pyrazolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98213625
• LogD (pH = 7.4): -0.46749485
• Log P: -0.4508307
• Molar Refractivity: 97.4823 cm^3
• Polarizability: 32.423756 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.56
• LOG S: -2.29
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 1