2-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 512288
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12nc(C3(CC3)Cn3cncc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1(CC1)Cn1cncc1)(C)C
• InChI: InChI=1S/C16H21N5O/c1-15(2)7-11-12(13(22)18-8-15)20-14(19-11)16(3-4-16)9-21-6-5-17-10-21/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: WIVPOMGRKXWPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.537845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5448021
• LogD (pH = 7.4): 1.0116124
• Log P: 1.0816001
• Molar Refractivity: 83.1915 cm^3
• Polarizability: 31.368586 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -2.2
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3