1-[6-(pyrimidin-5-yl)pyridazin-3-yl]azepane

• ChemBase ID: 839109
• Molecular Formular: C14H17N5
• Molecular Mass: 255.31828
• Monoisotopic Mass: 255.14839557
• SMILES: n1nc(c2cncnc2)ccc1N1CCCCCC1
• Canonical SMILES: C1CCCN(CC1)c1ccc(nn1)c1cncnc1
• InChI: InChI=1S/C14H17N5/c1-2-4-8-19(7-3-1)14-6-5-13(17-18-14)12-9-15-11-16-10-12/h5-6,9-11H,1-4,7-8H2
• InChIKey: MSRYKRWPLPNRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(pyrimidin-5-yl)pyridazin-3-yl]azepane
• IUPAC Traditional name: 1-[6-(pyrimidin-5-yl)pyridazin-3-yl]azepane
• Synonyms: 1-(6-pyrimidin-5-ylpyridazin-3-yl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8806474
• LogD (pH = 7.4): 1.8827777
• Log P: 1.882805
• Molar Refractivity: 76.678 cm^3
• Polarizability: 29.17889 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: 1.06
• LOG S: -1.97
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 2