(1R)-3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

• ChemBase ID: 434953
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: n1c(noc1[C@@H](CC(C)C)N)c1nnc(cc1)C
• Canonical SMILES: CC(C[C@H](c1onc(n1)c1ccc(nn1)C)N)C
• InChI: InChI=1S/C12H17N5O/c1-7(2)6-9(13)12-14-11(17-18-12)10-5-4-8(3)15-16-10/h4-5,7,9H,6,13H2,1-3H3/t9-/m1/s1
• InChIKey: QXOBCPDWGWATPP-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
• IUPAC Traditional name: (1R)-3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
• Synonyms: (1R)-3-methyl-1-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1-butanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47038502
• LogD (pH = 7.4): 1.1124353
• Log P: 1.411815
• Molar Refractivity: 79.979 cm^3
• Polarizability: 26.451244 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.71
• LOG S: -1.46
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 4