5-[6-(thiomorpholin-4-yl)pyridazin-3-yl]isoquinoline

• ChemBase ID: 676271
• Molecular Formular: C17H16N4S
• Molecular Mass: 308.40074
• Monoisotopic Mass: 308.10956753
• SMILES: n1nc(c2c3c(cncc3)ccc2)ccc1N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1ccc(nn1)c1cccc2c1ccnc2
• InChI: InChI=1S/C17H16N4S/c1-2-13-12-18-7-6-14(13)15(3-1)16-4-5-17(20-19-16)21-8-10-22-11-9-21/h1-7,12H,8-11H2
• InChIKey: SHAFFUWZNJEAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(thiomorpholin-4-yl)pyridazin-3-yl]isoquinoline
• IUPAC Traditional name: 5-[6-(thiomorpholin-4-yl)pyridazin-3-yl]isoquinoline
• Synonyms: 5-(6-thiomorpholin-4-ylpyridazin-3-yl)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5750911
• LogD (pH = 7.4): 2.6433914
• Log P: 2.6443436
• Molar Refractivity: 92.9241 cm^3
• Polarizability: 37.02697 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.62
• LOG S: -2.83
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2