3-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}azepan-2-one

• ChemBase ID: 603070
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n1(c(c2cnc(nc2)c2ncccc2)ncc1)C1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1n1ccnc1c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H18N6O/c25-18-15(6-2-4-8-21-18)24-10-9-20-17(24)13-11-22-16(23-12-13)14-5-1-3-7-19-14/h1,3,5,7,9-12,15H,2,4,6,8H2,(H,21,25)
• InChIKey: HOHWTAWZPRYMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}azepan-2-one
• IUPAC Traditional name: 3-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]imidazol-1-yl}azepan-2-one
• Synonyms: 3-[2-(2-pyridin-2-ylpyrimidin-5-yl)-1H-imidazol-1-yl]azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2832267
• LogD (pH = 7.4): 1.6133603
• Log P: 1.6202897
• Molar Refractivity: 113.2484 cm^3
• Polarizability: 36.542763 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.46
• LOG S: -2.56
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3