(2S)-2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}-4-methylpentanamide

• ChemBase ID: 862818
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1nc(N[C@H](C(=O)N)CC(C)C)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N[C@H](C(=O)N)CC(C)C
• InChI: InChI=1S/C17H22N4O2/c1-11(2)10-14(17(18)22)19-16-9-8-13(20-21-16)12-6-4-5-7-15(12)23-3/h4-9,11,14H,10H2,1-3H3,(H2,18,22)(H,19,21)/t14-/m0/s1
• InChIKey: KROCRXITRWBECQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}-4-methylpentanamide
• Synonyms: N~2~-[6-(2-methoxyphenyl)pyridazin-3-yl]-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.359862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.208947
• LogD (pH = 7.4): 2.2123156
• Log P: 2.2123587
• Molar Refractivity: 91.5734 cm^3
• Polarizability: 35.41066 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -3.47
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7