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

• ChemBase ID: 481112
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c12nc(C3(CN(CC3)C)C)[nH]c1CCCNC2=O
• Canonical SMILES: CN1CCC(C1)(C)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H20N4O/c1-13(5-7-17(2)8-13)12-15-9-4-3-6-14-11(18)10(9)16-12/h3-8H2,1-2H3,(H,14,18)(H,15,16)
• InChIKey: QINURCQFDVOFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.536789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3724968
• LogD (pH = 7.4): -0.60967815
• Log P: 0.26333025
• Molar Refractivity: 70.471 cm^3
• Polarizability: 26.556196 Å^3
• Polar Surface Area: 61.02 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: 0.3
• LOG S: -2.58
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1