N-[(2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]propanamide

• ChemBase ID: 414683
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(c2c(nc(c1)N)[nH]cc2)c1c(CNC(=O)CC)cccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C17H18N4O/c1-2-16(22)20-10-11-5-3-4-6-12(11)14-9-15(18)21-17-13(14)7-8-19-17/h3-9H,2,10H2,1H3,(H,20,22)(H3,18,19,21)
• InChIKey: WQRODDNWIJUKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]propanamide
• IUPAC Traditional name: N-[(2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]propanamide
• Synonyms: N-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998821
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5316222
• LogD (pH = 7.4): 2.251947
• Log P: 2.2797053
• Molar Refractivity: 87.6344 cm^3
• Polarizability: 34.66808 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.11
• LOG S: -3.15
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4