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

• ChemBase ID: 527397
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCC(C1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C18H22N4O/c1-12-4-6-14(7-5-12)22-10-8-13(11-22)17-20-15-3-2-9-19-18(23)16(15)21-17/h4-7,13H,2-3,8-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: WRTATQHUYZHOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.662863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.204139
• LogD (pH = 7.4): 2.285819
• Log P: 2.2890642
• Molar Refractivity: 91.5097 cm^3
• Polarizability: 33.835598 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.4
• LOG S: -3.51
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2