2-{methyl[6-(4-methylthiophen-3-yl)pyridazin-3-yl]amino}ethan-1-ol

• ChemBase ID: 817224
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c1(c(csc1)C)c1nnc(N(CCO)C)cc1
• Canonical SMILES: CN(c1ccc(nn1)c1cscc1C)CCO
• InChI: InChI=1S/C12H15N3OS/c1-9-7-17-8-10(9)11-3-4-12(14-13-11)15(2)5-6-16/h3-4,7-8,16H,5-6H2,1-2H3
• InChIKey: OYQVDTIOEVHVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[6-(4-methylthiophen-3-yl)pyridazin-3-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{methyl[6-(4-methylthiophen-3-yl)pyridazin-3-yl]amino}ethanol
• Synonyms: 2-{methyl[6-(4-methyl-3-thienyl)pyridazin-3-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.111298
• LogD (pH = 7.4): 2.1150932
• Log P: 2.1151419
• Molar Refractivity: 71.71 cm^3
• Polarizability: 27.187998 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -2.37
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4