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

• ChemBase ID: 503399
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: C1(=O)N(c2cc(OC)ccc2)CCN(c2nc3[nH]ccc3cc2)C1C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H20N4O2/c1-13-19(24)23(15-4-3-5-16(12-15)25-2)11-10-22(13)17-7-6-14-8-9-20-18(14)21-17/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)
• InChIKey: BYCOCZZMDPKDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4808753
• LogD (pH = 7.4): 2.9295304
• Log P: 2.9402182
• Molar Refractivity: 96.1482 cm^3
• Polarizability: 36.89461 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.25
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3