4-phenyl-1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]azepane

• ChemBase ID: 471721
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(c2cncnc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cncnc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c27-22(19-8-9-21(25-15-19)20-13-23-16-24-14-20)26-11-4-7-18(10-12-26)17-5-2-1-3-6-17/h1-3,5-6,8-9,13-16,18H,4,7,10-12H2
• InChIKey: BLHVJWUVXBKUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]azepane
• IUPAC Traditional name: 4-phenyl-1-[6-(pyrimidin-5-yl)pyridine-3-carbonyl]azepane
• Synonyms: 4-phenyl-1-[(6-pyrimidin-5-ylpyridin-3-yl)carbonyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8786783
• LogD (pH = 7.4): 2.8788865
• Log P: 2.878889
• Molar Refractivity: 105.588 cm^3
• Polarizability: 41.372066 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -3.33
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3