5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 357696
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1Cc2c(n[nH]c2CC1)COc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C20H18N6O2/c27-19(17-12-26-9-4-8-21-20(26)22-17)25-10-7-16-15(11-25)18(24-23-16)13-28-14-5-2-1-3-6-14/h1-6,8-9,12H,7,10-11,13H2,(H,23,24)
• InChIKey: QBBFLWIRUCKNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.73
• Polar Surface Area: 88.41 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.231479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8992283
• LogD (pH = 7.4): 0.8992501
• Log P: 0.89925665
• Molar Refractivity: 105.4405 cm^3
• Polarizability: 38.572937 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4