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

• ChemBase ID: 753512
• Molecular Formular: C17H20N4
• Molecular Mass: 280.3675
• Monoisotopic Mass: 280.16879666
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(cc1)CNCCC)N
• Canonical SMILES: CCCNCc1ccc(cc1)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C17H20N4/c1-2-8-19-11-12-3-5-13(6-4-12)15-10-16(18)21-17-14(15)7-9-20-17/h3-7,9-10,19H,2,8,11H2,1H3,(H3,18,20,21)
• InChIKey: XSFGMEFQEBPIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056141
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9445066
• LogD (pH = 7.4): 0.6616388
• Log P: 3.0722334
• Molar Refractivity: 87.6109 cm^3
• Polarizability: 35.06608 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.42
• LOG S: -3.16
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5