6-(2-methoxyphenyl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyridazin-3-amine

• ChemBase ID: 632132
• Molecular Formular: C17H16N6OS
• Molecular Mass: 352.41354
• Monoisotopic Mass: 352.11063016
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nnc(c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H16N6OS/c1-11-22-23-10-12(19-17(23)25-11)9-18-16-8-7-14(20-21-16)13-5-3-4-6-15(13)24-2/h3-8,10H,9H2,1-2H3,(H,18,21)
• InChIKey: MXQCJKGQKWBRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyphenyl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyridazin-3-amine
• IUPAC Traditional name: 6-(2-methoxyphenyl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyridazin-3-amine
• Synonyms: 6-(2-methoxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]pyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.385698
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4512427
• LogD (pH = 7.4): 2.4568331
• Log P: 2.4569046
• Molar Refractivity: 119.5813 cm^3
• Polarizability: 37.1136 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.08
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5