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

• ChemBase ID: 631932
• Molecular Formular: C14H14N6O2S
• Molecular Mass: 330.36496
• Monoisotopic Mass: 330.08989472
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1sc(nn1)N)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCc1nnc(s1)N
• InChI: InChI=1S/C14H14N6O2S/c1-7(12(21)16-6-10-17-20-14(15)23-10)11-8-4-2-3-5-9(8)13(22)19-18-11/h2-5,7H,6H2,1H3,(H2,15,20)(H,16,21)(H,19,22)
• InChIKey: GOZKPANDDLPKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.02686
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.11498836
• LogD (pH = 7.4): 0.11490108
• Log P: 0.11499198
• Molar Refractivity: 87.0783 cm^3
• Polarizability: 31.330564 Å^3
• Polar Surface Area: 122.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.0
• LOG S: -2.92
• Polar Surface Area: 126.65 Å^2
• Rotatable Bonds: 4