N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 714155
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCCc1nc(sc1)N
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCCc1csc(n1)N
• InChI: InChI=1S/C16H17N5O2S/c17-16-20-12(10-24-16)5-3-7-18-14(22)9-21-15(23)13-6-2-1-4-11(13)8-19-21/h1-2,4,6,8,10H,3,5,7,9H2,(H2,17,20)(H,18,22)
• InChIKey: SULWVPBZSOPFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.704589
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.891739
• LogD (pH = 7.4): 0.9531715
• Log P: 0.9540175
• Molar Refractivity: 92.8046 cm^3
• Polarizability: 33.972916 Å^3
• Polar Surface Area: 100.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.25
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6