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

• ChemBase ID: 598036
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1nnc(c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H18N6OS/c1-12-23-24-11-13(20-18(24)26-12)9-10-19-17-8-7-15(21-22-17)14-5-3-4-6-16(14)25-2/h3-8,11H,9-10H2,1-2H3,(H,19,22)
• InChIKey: JROCNYIPDGCHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.872482
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.684421
• LogD (pH = 7.4): 2.693797
• Log P: 2.6939173
• Molar Refractivity: 124.2807 cm^3
• Polarizability: 38.87908 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.66
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6