N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 423100
• Molecular Formular: C15H16N6O2S
• Molecular Mass: 344.39154
• Monoisotopic Mass: 344.10554478
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C15H16N6O2S/c1-8-10-5-3-4-6-11(10)14(23)21(20-8)7-12(22)17-9(2)13-18-19-15(16)24-13/h3-6,9H,7H2,1-2H3,(H2,16,19)(H,17,22)
• InChIKey: HXGNCZCDBLURHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.005329
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.049801517
• LogD (pH = 7.4): -0.049808707
• Log P: -0.049799126
• Molar Refractivity: 91.6349 cm^3
• Polarizability: 33.156036 Å^3
• Polar Surface Area: 113.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -2.82
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 4