2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(pyridin-3-yl)pentyl]acetamide

• ChemBase ID: 750502
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1cnccc1)CCCC
• Canonical SMILES: CCCCC(c1cccnc1)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-3-4-11-19(16-8-7-12-22-13-16)23-20(26)14-25-21(27)18-10-6-5-9-17(18)15(2)24-25/h5-10,12-13,19H,3-4,11,14H2,1-2H3,(H,23,26)
• InChIKey: SYHNIOOYBQMMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(pyridin-3-yl)pentyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(pyridin-3-yl)pentyl]acetamide
• Synonyms: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[1-(3-pyridinyl)pentyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.547001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2196481
• LogD (pH = 7.4): 2.2875056
• Log P: 2.2884624
• Molar Refractivity: 104.297 cm^3
• Polarizability: 39.619217 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -2.0
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 7