2-{1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 635014
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c12nc(C3(Cn4c(ncc4)C)CC3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C15H19N5O/c1-10-16-7-8-20(10)9-15(4-5-15)14-18-11-3-2-6-17-13(21)12(11)19-14/h7-8H,2-6,9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: HJWTWYVPBBPNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-{1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-{1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5493965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.555145
• LogD (pH = 7.4): 0.21796812
• Log P: 0.46169108
• Molar Refractivity: 78.7625 cm^3
• Polarizability: 29.458395 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: 0.18
• LOG S: -2.75
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3