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

• ChemBase ID: 682072
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H22N4O2/c1-20-8-7-18-6-4-10(9-18)13-16-11-3-2-5-15-14(19)12(11)17-13/h10H,2-9H2,1H3,(H,15,19)(H,16,17)
• InChIKey: WSSLMTXRAOEMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.669412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0379267
• LogD (pH = 7.4): -1.2855604
• Log P: -0.33628872
• Molar Refractivity: 77.0135 cm^3
• Polarizability: 29.108593 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -2.39
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4