7,7-dimethyl-2-[1-(pyridin-2-yl)piperidin-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 841780
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCCN(C1)c1ccccn1)(C)C
• InChI: InChI=1S/C19H25N5O/c1-19(2)10-14-16(18(25)21-12-19)23-17(22-14)13-6-5-9-24(11-13)15-7-3-4-8-20-15/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: FSKLSPZDSOZOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-[1-(pyridin-2-yl)piperidin-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7,7-dimethyl-2-[1-(pyridin-2-yl)piperidin-3-yl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7,7-dimethyl-2-(1-pyridin-2-ylpiperidin-3-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6613035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4535018
• LogD (pH = 7.4): 2.2942839
• Log P: 2.3399704
• Molar Refractivity: 98.0958 cm^3
• Polarizability: 36.70172 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.24
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2