2-(2-oxo-2-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 392599
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N6O2/c26-17(13-25-18(27)16-5-2-1-4-14(16)12-22-25)24-10-6-15(7-11-24)23-19-20-8-3-9-21-19/h1-5,8-9,12,15H,6-7,10-11,13H2,(H,20,21,23)
• InChIKey: WZYNPJJZBVTXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-oxo-2-[4-(pyrimidin-2-ylamino)piperidin-1-yl]ethyl}phthalazin-1-one
• Synonyms: 2-{2-oxo-2-[4-(2-pyrimidinylamino)-1-piperidinyl]ethyl}-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.035003
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.36665103
• LogD (pH = 7.4): 0.36985308
• Log P: 0.3698941
• Molar Refractivity: 103.0995 cm^3
• Polarizability: 37.337616 Å^3
• Polar Surface Area: 90.79 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: 0.75
• LOG S: -2.5
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4