N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 488638
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H19N5O3/c1-11-14-5-3-4-6-15(14)18(26)23(22-11)10-17(25)19-8-7-13-9-16(24)21-12(2)20-13/h3-6,9H,7-8,10H2,1-2H3,(H,19,25)(H,20,21,24)
• InChIKey: NWZXQWMLOTWISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.007475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0832285
• LogD (pH = 7.4): 1.0832309
• Log P: 1.0832415
• Molar Refractivity: 96.0694 cm^3
• Polarizability: 35.629646 Å^3
• Polar Surface Area: 107.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.54
• LOG S: -1.77
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5