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

• ChemBase ID: 650627
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)nc2c(n1C)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C15H15N5O/c1-20-11-7-3-2-5-9(11)18-14(20)13-17-10-6-4-8-16-15(21)12(10)19-13/h2-3,5,7H,4,6,8H2,1H3,(H,16,21)(H,17,19)
• InChIKey: GCAIMHZUOJOHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4658284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4656929
• LogD (pH = 7.4): 1.2498149
• Log P: 1.4757427
• Molar Refractivity: 99.4322 cm^3
• Polarizability: 30.450588 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.29
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 1