2-(2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 351121
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n12c(nc(cc1NCCn1c(=O)c3c(cn1)cccc3)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCCn2ncc3c(c2=O)cccc3)n2c(n1)ccn2)C
• InChI: InChI=1S/C19H20N6O/c1-13(2)16-11-18(25-17(23-16)7-8-21-25)20-9-10-24-19(26)15-6-4-3-5-14(15)12-22-24/h3-8,11-13,20H,9-10H2,1-2H3
• InChIKey: RABHLZLNXXKDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-[2-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]phthalazin-1-one
• Synonyms: 2-{2-[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6319277
• LogD (pH = 7.4): 2.6319735
• Log P: 2.6319742
• Molar Refractivity: 112.1188 cm^3
• Polarizability: 36.91103 Å^3
• Polar Surface Area: 74.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.79
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5