N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 737973
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: n1c(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C15H16N4O2/c1-19-13(20)7-6-11(18-19)15(21)17-12-8-9-4-2-3-5-10(9)14(12)16/h2-7,12,14H,8,16H2,1H3,(H,17,21)/t12-,14-/m0/s1
• InChIKey: JMCTUDYONOXTDW-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.502197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4266355
• LogD (pH = 7.4): -0.9439633
• Log P: 0.39001802
• Molar Refractivity: 79.0603 cm^3
• Polarizability: 29.877186 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.15
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 2