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

• ChemBase ID: 507322
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCc1sc(nn1)N
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H18N6O2S/c1-10-11-5-2-3-6-12(11)15(24)22(21-10)9-13(23)18-8-4-7-14-19-20-16(17)25-14/h2-3,5-6H,4,7-9H2,1H3,(H2,17,20)(H,18,23)
• InChIKey: NQJXBMOCLNVZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013127
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.0928934
• LogD (pH = 7.4): -0.09288958
• Log P: -0.09288943
• Molar Refractivity: 96.5954 cm^3
• Polarizability: 34.982456 Å^3
• Polar Surface Area: 113.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -2.7
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 6