2-[4-(dimethylamino)butyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 463661
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c12nc([nH]c1CCCNC2=O)CCCCN(C)C
• Canonical SMILES: CN(CCCCc1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C13H22N4O/c1-17(2)9-4-3-7-11-15-10-6-5-8-14-13(18)12(10)16-11/h3-9H2,1-2H3,(H,14,18)(H,15,16)
• InChIKey: INJAISTWFQGZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.983938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8998454
• LogD (pH = 7.4): -1.8110305
• Log P: 0.15759076
• Molar Refractivity: 72.4831 cm^3
• Polarizability: 27.280516 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.42
• LOG S: -1.39
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5