2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide

• ChemBase ID: 569702
• Molecular Formular: C17H14N6O2
• Molecular Mass: 334.33206
• Monoisotopic Mass: 334.11782372
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H14N6O2/c24-15(19-8-13-10-20-22-7-3-6-18-16(13)22)11-23-17(25)14-5-2-1-4-12(14)9-21-23/h1-7,9-10H,8,11H2,(H,19,24)
• InChIKey: SVBMQPVHBLQDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(1-oxophthalazin-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• Synonyms: 2-(1-oxo-2(1H)-phthalazinyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.512463
• LogD (pH = 7.4): 0.5124814
• Log P: 0.5124817
• Molar Refractivity: 102.2059 cm^3
• Polarizability: 33.41495 Å^3
• Polar Surface Area: 91.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.49
• Polar Surface Area: 94.18 Å^2
• Rotatable Bonds: 4