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

• ChemBase ID: 674109
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(c2n(nc1)cccn2)c1c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2c(n1)[nH]cc2)c1cnn2c1nccc2
• InChI: InChI=1S/C16H16N6O/c1-23-8-6-17-14-9-12(11-3-5-18-15(11)21-14)13-10-20-22-7-2-4-19-16(13)22/h2-5,7,9-10H,6,8H2,1H3,(H2,17,18,21)
• InChIKey: QQAGLQHQEOKOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4582413
• LogD (pH = 7.4): 1.5674118
• Log P: 1.5690098
• Molar Refractivity: 99.3428 cm^3
• Polarizability: 34.34572 Å^3
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -3.98
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 5