7,7-dimethyl-2-(pyrimidin-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 591444
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ncncc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccncn1)(C)C
• InChI: InChI=1S/C13H15N5O/c1-13(2)5-9-10(12(19)15-6-13)18-11(17-9)8-3-4-14-7-16-8/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: JVNDBIPZYYZJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-(pyrimidin-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7,7-dimethyl-2-(pyrimidin-4-yl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7,7-dimethyl-2-pyrimidin-4-yl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.732004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79132915
• LogD (pH = 7.4): 0.6516623
• Log P: 0.7935772
• Molar Refractivity: 80.8216 cm^3
• Polarizability: 26.960693 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -1.77
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1