4-[6-(pyrimidin-5-yl)pyridazin-3-yl]thiomorpholine

• ChemBase ID: 403890
• Molecular Formular: C12H13N5S
• Molecular Mass: 259.33012
• Monoisotopic Mass: 259.08916644
• SMILES: n1nc(c2cncnc2)ccc1N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1ccc(nn1)c1cncnc1
• InChI: InChI=1S/C12H13N5S/c1-2-12(17-3-5-18-6-4-17)16-15-11(1)10-7-13-9-14-8-10/h1-2,7-9H,3-6H2
• InChIKey: UCEYUHRHZLGCJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9469565
• LogD (pH = 7.4): 0.94900274
• Log P: 0.9490289
• Molar Refractivity: 75.2951 cm^3
• Polarizability: 28.5497 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.47
• LOG S: -2.0
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 2