1-(3-methoxyphenyl)-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)pyrrolidin-2-one

• ChemBase ID: 635373
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: N1(C(=O)CC(C1)Nc1nc2[nH]ccc2cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H18N4O2/c1-24-15-4-2-3-14(10-15)22-11-13(9-17(22)23)20-16-6-5-12-7-8-19-18(12)21-16/h2-8,10,13H,9,11H2,1H3,(H2,19,20,21)
• InChIKey: BZKALXJKYLPWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-ylamino}pyrrolidin-2-one
• Synonyms: 1-(3-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3892748
• LogD (pH = 7.4): 2.0129728
• Log P: 2.032968
• Molar Refractivity: 91.7891 cm^3
• Polarizability: 35.053722 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: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.33
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4