4-{pyrazolo[1,5-a]pyrimidin-3-yl}-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 675750
• Molecular Formular: C19H15N7
• Molecular Mass: 341.3693
• Monoisotopic Mass: 341.13889352
• SMILES: c1(c2n(nc1)cccn2)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: c1ccc(nc1)CNc1nc2[nH]ccc2c(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C19H15N7/c1-2-6-20-13(4-1)11-23-17-10-15(14-5-8-21-18(14)25-17)16-12-24-26-9-3-7-22-19(16)26/h1-10,12H,11H2,(H2,21,23,25)
• InChIKey: INFKBXFGQSBSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.975841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0972965
• LogD (pH = 7.4): 2.2027378
• Log P: 2.2042577
• Molar Refractivity: 110.2328 cm^3
• Polarizability: 38.682076 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.0
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4