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

• ChemBase ID: 759897
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c12nc([nH]c1CCCNC2=O)C(CN(CC)C)C
• Canonical SMILES: CCN(CC(c1nc2c([nH]1)CCCNC2=O)C)C
• InChI: InChI=1S/C13H22N4O/c1-4-17(3)8-9(2)12-15-10-6-5-7-14-13(18)11(10)16-12/h9H,4-8H2,1-3H3,(H,14,18)(H,15,16)
• InChIKey: SUYJWSIJKOTNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.718161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5631673
• LogD (pH = 7.4): -1.054008
• Log P: 0.2934894
• Molar Refractivity: 72.4502 cm^3
• Polarizability: 27.279663 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.44
• LOG S: -1.4
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4