6-(2-methoxyphenyl)-N-(oxan-4-ylmethyl)pyridazin-3-amine

• ChemBase ID: 829621
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1nc(NCC2CCOCC2)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCC1CCOCC1
• InChI: InChI=1S/C17H21N3O2/c1-21-16-5-3-2-4-14(16)15-6-7-17(20-19-15)18-12-13-8-10-22-11-9-13/h2-7,13H,8-12H2,1H3,(H,18,20)
• InChIKey: XOLGUCQAYMZXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyphenyl)-N-(oxan-4-ylmethyl)pyridazin-3-amine
• IUPAC Traditional name: 6-(2-methoxyphenyl)-N-(oxan-4-ylmethyl)pyridazin-3-amine
• Synonyms: 6-(2-methoxyphenyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)pyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.048552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1356237
• LogD (pH = 7.4): 2.140172
• Log P: 2.1402304
• Molar Refractivity: 88.7926 cm^3
• Polarizability: 34.171352 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.01
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5