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

• ChemBase ID: 615007
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(cc1)COCCN)NC
• Canonical SMILES: NCCOCc1ccc(cc1)c1cc(NC)nc2c1cc[nH]2
• InChI: InChI=1S/C17H20N4O/c1-19-16-10-15(14-6-8-20-17(14)21-16)13-4-2-12(3-5-13)11-22-9-7-18/h2-6,8,10H,7,9,11,18H2,1H3,(H2,19,20,21)
• InChIKey: VTLYORKIEOSNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.049611
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6755985
• LogD (pH = 7.4): -0.016440338
• Log P: 2.0150514
• Molar Refractivity: 90.1006 cm^3
• Polarizability: 35.699013 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.41
• LOG S: -2.41
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6