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

• ChemBase ID: 650098
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c12nc(c3nc4c([nH]3)cc(c(c4)C)C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C16H17N5O/c1-8-6-11-12(7-9(8)2)20-14(19-11)15-18-10-4-3-5-17-16(22)13(10)21-15/h6-7H,3-5H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: YHAJGNINKPIANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5056186
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2423477
• LogD (pH = 7.4): 2.0670347
• Log P: 2.2789094
• Molar Refractivity: 104.6179 cm^3
• Polarizability: 32.213634 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.64
• LOG S: -3.6
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1